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Basic Information
Structure
ID
TCMI00714
Ingredient name
(1S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane
Formula
C10H16
PubChem CID
12212059
InChIKey
WTARULDDTDQWMU-GKAPJAKFSA-N
IUPAC name
(1S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
Canonical SMILES
CC1(C2CCC(=C)C1C2)C
Isomeric SMILES
CC1([C@H]2CC1CCC2=C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
136.23
Volume
161.767
Density
0.842
nHA
0
nHD
0
nRot
0
nRing
3
MaxRing
0
nHet
0
Eye Irritation
0.977
fChar
0
nRig
9
Flexibility
0
Stereo Centers
2
TPSA
0
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)
136.23
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.449
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.013
H-HT
0.186
DILI
0.062
AMES
0.013
Rat Oral Acute Toxicity
0.354
FDAMDD
0.975
Skin Sensitization
0.178
Carcinogencity
0.658
Eye Corrosion
0.94
Eye Irritation
0.977
Respiratory Toxicity
0.971
Bioconcentration Factors
2.327
IGC50
3.929
LC50FM
LC50DM
5.45
NR-AR
0.132
NR-AR-LBD
0.01
NR-AhR
0.01
NR-Aromatase
0.006
NR-ER
0.353
NR-ER-LBD
0.184
NR-PPAR-gamma
0.012
SR-ARE
0.018
SR-ATAD5
0.007
SR-HSE
0.013
SR-MMP
0.018
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD00877
Adult Hodgkin Lymphoma
1.0009986918e-03
TCMD18103
Paranoid Schizophrenia
1.0020838304e-03
TCMD01066
AIDS Dementia Complex
1.0021594396e-05
TCMD16305
Nephritis
1.0022527383e-04
TCMD13832
Lymphoma, T-Cell
1.0028036539e-02
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