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Basic Information
Structure
ID
TCMI00436
Ingredient name
Pinocarvone
Formula
C10H14O
PubChem CID
121719
InChIKey
TZDMGBLPGZXHJI-UHFFFAOYSA-N
IUPAC name
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one
Canonical SMILES
CC1(C2CC1C(=C)C(=O)C2)C
Isomeric SMILES
CC1(C2CC1C(=C)C(=O)C2)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
150.221
Volume
167.921
Density
0.894
nHA
1
nHD
0
nRot
0
nRing
3
MaxRing
0
nHet
1
Eye Irritation
0.975
fChar
0
nRig
10
Flexibility
0
Stereo Centers
2
TPSA
17.07
logS
-3.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
150.221
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.484
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.004
H-HT
0.076
DILI
0.132
AMES
0.007
Rat Oral Acute Toxicity
0.353
FDAMDD
0.828
Skin Sensitization
0.318
Carcinogencity
0.257
Eye Corrosion
0.913
Eye Irritation
0.975
Respiratory Toxicity
0.98
Bioconcentration Factors
1.465
IGC50
4.808
LC50FM
LC50DM
5.023
NR-AR
0.006
NR-AR-LBD
0.004
NR-AhR
0.006
NR-Aromatase
0.015
NR-ER
0.113
NR-ER-LBD
0.577
NR-PPAR-gamma
0.316
SR-ARE
0.545
SR-ATAD5
0.006
SR-HSE
0.873
SR-MMP
0.542
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09589
Global developmental delay
4.3822502947e-02
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