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Basic Information
Basic Information
Structure Compound Image
ID TCMI03925
Ingredient name alpha-Santalene
Formula C15H24
PubChem CID 94164
InChIKey KWFJIXPIFLVMPM-UHFFFAOYSA-N
IUPAC name 1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo[2.2.1.02,6]heptane
Canonical SMILES CC(=CCCC1(C2CC3C1(C3C2)C)C)C
Isomeric SMILES CC(=CCCC1(C2CC3C1(C3C2)C)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 204.357 Volume 239.69 Density 0.852
nHA 0 nHD 0 nRot 3
nRing 4 MaxRing 0 nHet 0
Eye Irritation 0.921 fChar 0 nRig 10
Flexibility 0.3 Stereo Centers 3 TPSA 0
logS -6.0 logP logD 5.0
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) 204.357 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.597
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.031 H-HT 0.541 DILI 0.035
AMES 0.006 Rat Oral Acute Toxicity 0.038 FDAMDD 0.05
Skin Sensitization 0.383 Carcinogencity 0.076 Eye Corrosion 0.357
Eye Irritation 0.921 Respiratory Toxicity 0.68 Bioconcentration Factors 3.256
IGC50 4.129 LC50FM LC50DM 6.207
NR-AR 0.009 NR-AR-LBD 0.004 NR-AhR 0.002
NR-Aromatase 0.015 NR-ER 0.189 NR-ER-LBD 0.456
NR-PPAR-gamma 0.004 SR-ARE 0.044 SR-ATAD5 0.003
SR-HSE 0.233 SR-MMP 0.483
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD19390 Primary biliary cirrhosis 1.0516814330e-05
TCMD21850 Spastic Paraplegia, Hereditary 1.0734310024e-02
TCMD19134 Porokeratosis of Mibelli 1.1156300304e-07
TCMD12349 Intrahepatic Cholestasis of Pregnancy 1.1709554481e-04
TCMD00126 Abnormality of vision 1.1961492619e-02
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