Orysastrobin

Basic Info

Common NameOrysastrobin(F05837)
2D Structure
FRCD IDF05837
CAS Number248593-16-0
PubChem CID11486133
FormulaC18H25N5O5
IUPAC Name

(2E)-2-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

InChI Key

JHIPUJPTQJYEQK-ZLHHXESBSA-N

InChI

InChI=1S/C18H25N5O5/c1-12(20-25-4)16(22-26-5)13(2)21-28-11-14-9-7-8-10-15(14)17(23-27-6)18(24)19-3/h7-10H,11H2,1-6H3,(H,19,24)/b20-12+,21-13+,22-16+,23-17+

Canonical SMILES

CC(=NOC)C(=NOC)C(=NOCC1=CC=CC=C1C(=NOC)C(=O)NC)C

Isomeric SMILES

C/C(=N\OC)/C(=N\OC)/C(=N/OCC1=CC=CC=C1/C(=N\OC)/C(=O)NC)/C

Synonyms
        
            UU1TM1224D
        
            C18560
        
            Orysastrobin
        
            UNII-UU1TM1224D
        
            248593-16-0
        
            Orysastrobin [ISO]
        
            SCHEMBL18688
        
            DTXSID3058036
        
            CHEBI:81832
        
            AKOS027257417
Classifies
                

                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassNot available
Intermediate Tree NodesNot available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsMonocyclic benzene moiety - Oxime ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Properties

Property NameProperty Value
Molecular Weight391.428
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Complexity630
Monoisotopic Mass391.186
Exact Mass391.186
XLogP2.5
Formal Charge0
Heavy Atom Count28
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8688
Human Intestinal AbsorptionHIA+0.9802
Caco-2 PermeabilityCaco2+0.5084
P-glycoprotein SubstrateNon-substrate0.6860
P-glycoprotein InhibitorNon-inhibitor0.8084
Non-inhibitor0.8378
Renal Organic Cation TransporterNon-inhibitor0.8097
Distribution
Subcellular localizationMitochondria0.8260
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7652
CYP450 2D6 SubstrateNon-substrate0.8093
CYP450 3A4 SubstrateSubstrate0.5312
CYP450 1A2 InhibitorNon-inhibitor0.6590
CYP450 2C9 InhibitorNon-inhibitor0.7156
CYP450 2D6 InhibitorNon-inhibitor0.8869
CYP450 2C19 InhibitorNon-inhibitor0.5209
CYP450 3A4 InhibitorNon-inhibitor0.7851
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8240
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9890
Non-inhibitor0.9414
AMES ToxicityAMES toxic0.5226
CarcinogensNon-carcinogens0.5208
Fish ToxicityLow FHMT0.6279
Tetrahymena Pyriformis ToxicityHigh TPT0.9488
Honey Bee ToxicityLow HBT0.6709
BiodegradationNot ready biodegradable0.9701
Acute Oral ToxicityIII0.6299
Carcinogenicity (Three-class)Non-required0.6432
Model Value Unit
Absorption
Aqueous solubility-2.3865LogS
Caco-2 Permeability1.3304LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.6093LD50, mol/kg
Fish Toxicity1.1925pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5571pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Rice(Brown Rice)Japan0.2ppm