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Basic Information
Structure
ID
TCMI12659
Ingredient name
Bicyclo[4.1.0]heptan-2-ol, 4,7,7-trimethyl-
Formula
C10H18O
PubChem CID
564727
InChIKey
NZERPKAXZIGFLL-UHFFFAOYSA-N
IUPAC name
4,7,7-trimethylbicyclo[4.1.0]heptan-2-ol
Canonical SMILES
CC1CC2C(C2(C)C)C(C1)O
Isomeric SMILES
CC1CC2C(C2(C)C)C(C1)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
154.253
Volume
173.194
Density
0.89
nHA
1
nHD
1
nRot
0
nRing
2
MaxRing
7
nHet
1
Eye Irritation
0.792
fChar
0
nRig
8
Flexibility
0
Stereo Centers
4
TPSA
20.23
logS
-3.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
154.253
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.566
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.014
H-HT
0.121
DILI
0.045
AMES
0.005
Rat Oral Acute Toxicity
0.139
FDAMDD
0.085
Skin Sensitization
0.266
Carcinogencity
0.04
Eye Corrosion
0.541
Eye Irritation
0.792
Respiratory Toxicity
0.813
Bioconcentration Factors
1.872
IGC50
3.747
LC50FM
LC50DM
5.177
NR-AR
0.003
NR-AR-LBD
0.002
NR-AhR
0.005
NR-Aromatase
0.003
NR-ER
0.423
NR-ER-LBD
0.615
NR-PPAR-gamma
0.002
SR-ARE
0.016
SR-ATAD5
0.002
SR-HSE
0.04
SR-MMP
0.219
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD15143
Mite Infestations
1.0005525437e-03
TCMD03029
Bone Demineralization, Pathologic
1.0007042062e-04
TCMD14684
Meningococcal Infections
1.0033998523e-02
TCMD16982
NONAKA MYOPATHY
1.0033998523e-02
TCMD16031
Myositis
1.0037799230e-03
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