Benthiavalicarb

Basic Info

Common NameBenthiavalicarb(F06252)
2D Structure
FRCD IDF06252
CAS Number413615-35-7
PubChem CID20593234
FormulaC15H18FN3O3S
IUPAC Name

[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

InChI Key

VVSLYIKSEBPRSN-PELKAZGASA-N

InChI

InChI=1S/C15H18FN3O3S/c1-7(2)12(19-15(21)22)13(20)17-8(3)14-18-10-5-4-9(16)6-11(10)23-14/h4-8,12,19H,1-3H3,(H,17,20)(H,21,22)/t8-,12+/m1/s1

Canonical SMILES

CC(C)C(C(=O)NC(C)C1=NC2=C(S1)C=C(C=C2)F)NC(=O)O

Isomeric SMILES

C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)O

Synonyms
        
            benthiavalicarbe
        
            SCHEMBL21965
        
            Benthiavalicarb
        
            UNII-6YZ3ZXJ6WN
        
            6YZ3ZXJ6WN
        
            413615-35-7
        
            Benthiavalicarb [ISO]
        
            DTXSID7058096
        
            CHEBI:83601
        
            VVSLYIKSEBPRSN-PELKAZGASA-N
Classifies
                

                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassAmino acids, peptides, and analogues
Intermediate Tree NodesAmino acids and derivatives - Alpha amino acids and derivatives
Direct ParentValine and derivatives
Alternative Parents
Molecular FrameworkAromatic heteropolycyclic compounds
SubstituentsValine or derivatives - Alpha-amino acid amide - 1,3-benzothiazole - N-acyl-amine - Fatty amide - Benzenoid - Fatty acyl - Aryl fluoride - Aryl halide - Heteroaromatic compound - Thiazole - Azole - Carbamic acid derivative - Carbonic acid derivative - Carboxamide group - Carbamic acid - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Properties

Property NameProperty Value
Molecular Weight339.385
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Complexity452
Monoisotopic Mass339.105
Exact Mass339.105
XLogP2.8
Formal Charge0
Heavy Atom Count23
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.7157
Human Intestinal AbsorptionHIA+0.9362
Caco-2 PermeabilityCaco2-0.6289
P-glycoprotein SubstrateNon-substrate0.5495
P-glycoprotein InhibitorNon-inhibitor0.8272
Non-inhibitor0.9847
Renal Organic Cation TransporterNon-inhibitor0.9740
Distribution
Subcellular localizationMitochondria0.6676
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7888
CYP450 2D6 SubstrateNon-substrate0.7965
CYP450 3A4 SubstrateNon-substrate0.6042
CYP450 1A2 InhibitorNon-inhibitor0.5707
CYP450 2C9 InhibitorNon-inhibitor0.6265
CYP450 2D6 InhibitorNon-inhibitor0.9376
CYP450 2C19 InhibitorNon-inhibitor0.6998
CYP450 3A4 InhibitorNon-inhibitor0.8255
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8513
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9986
Non-inhibitor0.8892
AMES ToxicityNon AMES toxic0.8199
CarcinogensNon-carcinogens0.8241
Fish ToxicityHigh FHMT0.9961
Tetrahymena Pyriformis ToxicityHigh TPT0.9162
Honey Bee ToxicityLow HBT0.5912
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5767
Carcinogenicity (Three-class)Non-required0.6206
Model Value Unit
Absorption
Aqueous solubility-3.4752LogS
Caco-2 Permeability0.4452LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.5646LD50, mol/kg
Fish Toxicity1.4290pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4114pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Citrus fruits0110000European Union0.01*13/11/2014
Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,)0110010European Union0.01*13/11/2014
Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,)0110020European Union0.01*13/11/2014
Lemons (Buddha's hands/Buddha's fingers, Citrons,)0110030European Union0.01*13/11/2014
Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,)0110040European Union0.01*13/11/2014
Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,)0110050European Union0.01*13/11/2014
Others (2)0110990European Union0.01*13/11/2014
Tree nuts0120000European Union0.02*13/11/2014
Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,)0120010European Union0.02*13/11/2014
Brazil nuts0120020European Union0.02*13/11/2014
Cashew nuts0120030European Union0.02*13/11/2014
Chestnuts0120040European Union0.02*13/11/2014
Coconuts (Areca nuts/betel nuts,)0120050European Union0.02*13/11/2014
Hazelnuts/cobnuts (Acorns, Filberts,)0120060European Union0.02*13/11/2014
Macadamias0120070European Union0.02*13/11/2014
Pecans (Hickory nuts,)0120080European Union0.02*13/11/2014
Pistachios0120100European Union0.02*13/11/2014
Walnuts0120110European Union0.02*13/11/2014
Others (2)0120990European Union0.02*13/11/2014
Pome fruits0130000European Union0.01*13/11/2014