1,3:2,4-di-O-(p-chlorobenzylidene-D-sorbitol

General Information

Mainterm1,3:2,4-di-O-(p-chlorobenzylidene-D-sorbitol
CAS Reg.No.(or other ID)82203-23-4
Regnum

From www.fda.gov

Computed Descriptors

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2D Structure
CID72941604
IUPAC Name(1R)-1-[(4R,4aR,8aS)-2,6-bis(4-chlorophenyl)-4-methyl-8,8a-dihydro-4aH-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
InChIInChI=1S/C21H22Cl2O6/c1-21(17(25)10-24)18-16(27-20(29-21)13-4-8-15(23)9-5-13)11-26-19(28-18)12-2-6-14(22)7-3-12/h2-9,16-20,24-25H,10-11H2,1H3/t16-,17+,18+,19?,20?,21+/m0/s1
InChI KeyYULFFYZCWUUTNC-YWPNNVDBSA-N
Canonical SMILESCC1(C2C(COC(O2)C3=CC=C(C=C3)Cl)OC(O1)C4=CC=C(C=C4)Cl)C(CO)O
Molecular FormulaC21H22Cl2O6
Wikipedia1,3:2,4-bis-O-((4-chlorophenyl)methylene)-D-glucitol

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight441.301
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Complexity537.0
CACTVS Substructure Key Fingerprint A A A D c e B 4 O A A G A A A A A A A A A A A A A A A A A A A A A A A 0 a I E A A A A A A A C R Q A A A G g I A C A A A D F a w m C M y C I A A B g C A A i B C A A A C A A A g B Q A I i A A A C o g Z N i K B M x i i c A A l w A E P q A f A 4 C w O B A A A A A A A A A A I A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area77.4
Monoisotopic Mass440.079
Exact Mass440.079
XLogP3None
XLogP3-AA2.8
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count29
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8506
Human Intestinal AbsorptionHIA+0.8973
Caco-2 PermeabilityCaco2-0.5849
P-glycoprotein SubstrateSubstrate0.7249
P-glycoprotein InhibitorNon-inhibitor0.8727
Non-inhibitor0.9013
Renal Organic Cation TransporterNon-inhibitor0.8964
Distribution
Subcellular localizationLysosome0.4728
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8315
CYP450 2D6 SubstrateNon-substrate0.8214
CYP450 3A4 SubstrateNon-substrate0.5487
CYP450 1A2 InhibitorNon-inhibitor0.7296
CYP450 2C9 InhibitorNon-inhibitor0.7880
CYP450 2D6 InhibitorNon-inhibitor0.8812
CYP450 2C19 InhibitorNon-inhibitor0.6354
CYP450 3A4 InhibitorNon-inhibitor0.9197
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7846
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9829
Non-inhibitor0.6153
AMES ToxicityNon AMES toxic0.6962
CarcinogensNon-carcinogens0.8038
Fish ToxicityHigh FHMT0.8723
Tetrahymena Pyriformis ToxicityHigh TPT0.9946
Honey Bee ToxicityHigh HBT0.5310
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5761
Carcinogenicity (Three-class)Non-required0.5759

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.7596LogS
Caco-2 Permeability-0.2085LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.5871LD50, mol/kg
Fish Toxicity1.5349pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8115pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassHalobenzenes
Intermediate Tree NodesNot available
Direct ParentChlorobenzenes
Alternative Parents
Molecular FrameworkAromatic heteropolycyclic compounds
SubstituentsChlorobenzene - Meta-dioxane - Aryl chloride - Aryl halide - 1,2-diol - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Alcohol - Primary alcohol - Hydrocarbon derivative - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.

From ClassyFire