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Basic Information
Basic Information
Structure Compound Image
ID TCMI02923
Ingredient name (S)-1-Octen-3-ol
Formula C8H16O
PubChem CID 2724898
InChIKey VSMOENVRRABVKN-MRVPVSSYSA-N
IUPAC name (3S)-oct-1-en-3-ol
Canonical SMILES CCCCCC(C=C)O
Isomeric SMILES CCCCC[C@@H](C=C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 128.21 Volume 153.078 Density 0.837
nHA 1 nHD 1 nRot 5
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.991 fChar 0 nRig 1
Flexibility 5 Stereo Centers 1 TPSA 20.23
logS -2.0 logP logD 3.0
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) 128.21 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.444
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.02 H-HT 0.044 DILI 0.028
AMES 0.017 Rat Oral Acute Toxicity 0.891 FDAMDD 0.933
Skin Sensitization 0.651 Carcinogencity 0.291 Eye Corrosion 0.939
Eye Irritation 0.991 Respiratory Toxicity 0.887 Bioconcentration Factors 0.758
IGC50 3.154 LC50FM LC50DM 3.751
NR-AR 0.023 NR-AR-LBD 0.003 NR-AhR 0.005
NR-Aromatase 0.006 NR-ER 0.202 NR-ER-LBD 0.009
NR-PPAR-gamma 0.025 SR-ARE 0.021 SR-ATAD5 0.007
SR-HSE 0.013 SR-MMP 0.036
Basic Information
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