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Basic Information
Structure
ID
TCMI05284
Ingredient name
(3S)-3-methylcyclopentadecan-1-ol
Formula
C16H32O
PubChem CID
11139246
InChIKey
GVPGXFIINYYZAR-VYRBHSGPSA-N
IUPAC name
(3S)-3-methylcyclopentadecan-1-ol
Canonical SMILES
CC1CCCCCCCCCCCCC(C1)O
Isomeric SMILES
C[C@H]1CCCCCCCCCCCCC(C1)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
240.42
Volume
285.526
Density
0.841
nHA
1
nHD
1
nRot
0
nRing
1
MaxRing
15
nHet
1
Eye Irritation
0.985
fChar
0
nRig
15
Flexibility
0
Stereo Centers
2
TPSA
20.23
logS
-6.0
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)
240.42
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
6.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.627
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.155
H-HT
0.036
DILI
0.06
AMES
0.011
Rat Oral Acute Toxicity
0.009
FDAMDD
0.353
Skin Sensitization
0.965
Carcinogencity
0.075
Eye Corrosion
0.988
Eye Irritation
0.985
Respiratory Toxicity
0.652
Bioconcentration Factors
2.712
IGC50
5.257
LC50FM
LC50DM
4.845
NR-AR
0.034
NR-AR-LBD
0.002
NR-AhR
0.008
NR-Aromatase
0.021
NR-ER
0.307
NR-ER-LBD
0.01
NR-PPAR-gamma
0.727
SR-ARE
0.099
SR-ATAD5
0.003
SR-HSE
0.598
SR-MMP
0.465
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD02818
Bilateral Wilms Tumor
1.0441524200e-02
TCMD15732
Muscular Dystrophy, Oculopharyngeal
1.0441524200e-02
TCMD18497
Peritoneal adhesion
1.0441524200e-02
TCMD23132
Thyroid Carcinoma, Familial Medullary
1.0441524200e-02
TCMD06349
Degenerative polyarthritis
1.0519140443e-02
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