Home
Syndromes
Formulas
Chinese patent drugs
Chinese Medicinal Materials
Ingredients
Targets
Diseases
Q&A
Tools
Data annotation
Data Mining
Enrichment analysis
Network localization and separation
Knowledge graph
Help
Basic Information
Structure
ID
TCMI00028
Ingredient name
Cyclohexene, 1-methyl-4-(1-methylethyl)-, (R)-
Formula
C10H18
PubChem CID
70954
InChIKey
FAMJUFMHYAFYNU-JTQLQIEISA-N
IUPAC name
(4R)-1-methyl-4-propan-2-ylcyclohexene
Canonical SMILES
CC1=CCC(CC1)C(C)C
Isomeric SMILES
CC1=CC[C@@H](CC1)C(C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
138.25
Volume
170.323
Density
0.811
nHA
0
nHD
0
nRot
1
nRing
1
MaxRing
6
nHet
0
Eye Irritation
0.991
fChar
0
nRig
6
Flexibility
0.167
Stereo Centers
1
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)
138.25
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.487
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.013
H-HT
0.101
DILI
0.139
AMES
0.008
Rat Oral Acute Toxicity
0.011
FDAMDD
0.028
Skin Sensitization
0.761
Carcinogencity
0.498
Eye Corrosion
0.974
Eye Irritation
0.991
Respiratory Toxicity
0.041
Bioconcentration Factors
2.631
IGC50
3.277
LC50FM
LC50DM
5.102
NR-AR
0.05
NR-AR-LBD
0.002
NR-AhR
0.01
NR-Aromatase
0.006
NR-ER
0.085
NR-ER-LBD
0.073
NR-PPAR-gamma
0.003
SR-ARE
0.02
SR-ATAD5
0.003
SR-HSE
0.111
SR-MMP
0.02
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD17285
Onchocerciasis
1.0045074410e-02
TCMD06752
Diabetic macular edema
1.0644314641e-02
TCMD06925
Dirofilariasis
1.1760994922e-02
TCMD14214
Malignant Neoplasms
1.1964503515e-03
TCMD09717
Glycogen Storage Disease Vi
1.2445665174e-06
«
1
2
3
…
20
»
BACK
