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Basic Information
Basic Information
Structure Compound Image
ID TCMI23261
Ingredient name Eupachlorin
Formula C20H25ClO7
PubChem CID 5281446
InChIKey VCAKAFVZYNRGKS-WBNZXOOCSA-N
IUPAC name [(3aR,4R,6R,6aR,7R,9aS,9bS)-6-(chloromethyl)-6,7,9a-trihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
Canonical SMILES CC=C(C)C(=O)OC1CC(C2C(C=C(C2(C3C1C(=C)C(=O)O3)O)C)O)(CCl)O
Isomeric SMILES C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H](C=C([C@@]2([C@@H]3[C@@H]1C(=C)C(=O)O3)O)C)O)(CCl)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 412.9 Volume 392.367 Density 1.05
nHA 7 nHD 3 nRot 4
nRing 3 MaxRing 13 nHet 8
Eye Irritation 0.084 fChar 0 nRig 19
Flexibility 0.211 Stereo Centers 7 TPSA 113.29
logS -3.0 logP logD 1.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 412.9 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.274
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.015 H-HT 0.868 DILI 0.734
AMES 0.454 Rat Oral Acute Toxicity 0.799 FDAMDD 0.102
Skin Sensitization 0.548 Carcinogencity 0.12 Eye Corrosion 0.01
Eye Irritation 0.084 Respiratory Toxicity 0.763 Bioconcentration Factors 0.715
IGC50 3.743 LC50FM LC50DM 6.483
NR-AR 0.089 NR-AR-LBD 0.667 NR-AhR 0.122
NR-Aromatase 0.932 NR-ER 0.072 NR-ER-LBD 0.007
NR-PPAR-gamma 0.27 SR-ARE 0.854 SR-ATAD5 0.798
SR-HSE 0.746 SR-MMP 0.873
Basic Information
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