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Basic Information
Basic Information
Structure Compound Image
ID TCMI03149
Ingredient name (Z)-5-[(1R,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-en-1-ol
Formula C15H24O
PubChem CID 42614898
InChIKey PDEQKAVEYSOLJX-RQGDDBKYSA-N
IUPAC name (Z)-5-[(1R,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-en-1-ol
Canonical SMILES CC(=CCCC1(C2CC3C1(C3C2)C)C)CO
Isomeric SMILES C/C(=C/CC[C@@]1(C2C[C@H]3C1([C@@H]3C2)C)C)/CO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 220.356 Volume 248.481 Density 0.886
nHA 1 nHD 1 nRot 4
nRing 4 MaxRing 0 nHet 1
Eye Irritation 0.989 fChar 0 nRig 10
Flexibility 0.4 Stereo Centers 3 TPSA 20.23
logS -4.0 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) 220.356 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.72
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.06 H-HT 0.053 DILI 0.033
AMES 0.003 Rat Oral Acute Toxicity 0.016 FDAMDD 0.028
Skin Sensitization 0.943 Carcinogencity 0.027 Eye Corrosion 0.964
Eye Irritation 0.989 Respiratory Toxicity 0.525 Bioconcentration Factors 2.056
IGC50 4.025 LC50FM LC50DM 4.784
NR-AR 0.188 NR-AR-LBD 0.003 NR-AhR 0.004
NR-Aromatase 0.06 NR-ER 0.063 NR-ER-LBD 0.012
NR-PPAR-gamma 0.005 SR-ARE 0.045 SR-ATAD5 0.004
SR-HSE 0.022 SR-MMP 0.057
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD01480 Anaplastic astrocytoma 1.0220121803e-04
TCMD17773 ovarian neoplasm 1.0248585469e-02
TCMD10424 Hereditary Lymphedema Ii 1.0266898010e-03
TCMD17395 Optic Nerve Neoplasm 1.0266898010e-03
TCMD17437 Orbital Cancer 1.0266898010e-03
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