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Basic Information
Structure
ID
TCMI16731
Ingredient name
alpha-Biotol
Formula
C15H24O
PubChem CID
11063977
InChIKey
OBSHMGYCMVPNRU-MCZMQQNQSA-N
IUPAC name
(1S,2R,4S,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-4-ol
Canonical SMILES
CC1CC(C2C13CC=C(C(C3)C2(C)C)C)O
Isomeric SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
220.18
Volume
248.481
Density
0.886
nHA
1
nHD
1
nRot
0
nRing
3
MaxRing
10
nHet
1
Eye Irritation
0.966
fChar
0
nRig
13
Flexibility
0
Stereo Centers
5
TPSA
20.23
logS
-4.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
220.18
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)
0
Yes
Quantitative estimation of drug-likeness
:
0.62
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.024
H-HT
0.315
DILI
0.066
AMES
0.003
Rat Oral Acute Toxicity
0.447
FDAMDD
0.838
Skin Sensitization
0.457
Carcinogencity
0.043
Eye Corrosion
0.983
Eye Irritation
0.966
Respiratory Toxicity
0.955
Bioconcentration Factors
2.216
IGC50
4.346
LC50FM
LC50DM
6.182
NR-AR
0.192
NR-AR-LBD
0.008
NR-AhR
0.002
NR-Aromatase
0.023
NR-ER
0.098
NR-ER-LBD
0.033
NR-PPAR-gamma
0.014
SR-ARE
0.04
SR-ATAD5
0.011
SR-HSE
0.021
SR-MMP
0.672
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD01924
arteriovenous malformations
1.0035345397e-02
TCMD13711
Lupus Erythematosus, Systemic
1.0058308973e-02
TCMD10236
Hemosiderosis
1.0112510320e-02
TCMD15916
Myoclonic Epilepsies, Progressive
1.0112510320e-02
TCMD21045
Scleral Disease
1.0112510320e-02
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