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Basic Information
Basic Information
Structure Compound Image
ID TCMI07894
Ingredient name 9,10-Dihydro-4-ethenyl-1,8-dimethyl-2-methoxyphenanthrene-7-ol
Formula C19H20O2
PubChem CID 85659820
InChIKey ASPGVMKWVGOUOW-UHFFFAOYSA-N
IUPAC name 5-ethenyl-7-methoxy-1,8-dimethyl-9,10-dihydrophenanthren-2-ol
Canonical SMILES CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)OC)C=C)O
Isomeric SMILES CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)OC)C=C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 280.4 Volume 310.636 Density 0.902
nHA 2 nHD 1 nRot 2
nRing 3 MaxRing 14 nHet 2
Eye Irritation 0.913 fChar 0 nRig 17
Flexibility 0.118 Stereo Centers 0 TPSA 29.46
logS -6.0 logP logD 4.0
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) 280.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.882
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.041 H-HT 0.174 DILI 0.803
AMES 0.404 Rat Oral Acute Toxicity 0.071 FDAMDD 0.594
Skin Sensitization 0.335 Carcinogencity 0.133 Eye Corrosion 0.038
Eye Irritation 0.913 Respiratory Toxicity 0.703 Bioconcentration Factors 2.978
IGC50 5.193 LC50FM LC50DM 6.442
NR-AR 0.072 NR-AR-LBD 0.637 NR-AhR 0.93
NR-Aromatase 0.86 NR-ER 0.901 NR-ER-LBD 0.848
NR-PPAR-gamma 0.899 SR-ARE 0.888 SR-ATAD5 0.427
SR-HSE 0.786 SR-MMP 0.953
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD04447 Childhood Leukemia 1.0797703040e-03
TCMD02609 Basal-Like Breast Carcinoma 1.0910738531e-03
TCMD22664 Supranuclear Palsy, Progressive, 1 1.1151544832e-02
TCMD05872 Cornelia De Lange Syndrome 1.1389141326e-04
TCMD05208 Colon Carcinoma 1.1571067835e-02
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