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Basic Information
Structure
ID
TCMI00243
Ingredient name
1,4-dimethyl-7-prop-1-en-2-yl-2,3,6,7,8,8a-hexahydro-1H-azulen-5-one
Formula
C15H22O
PubChem CID
5317843
InChIKey
YMXAKLYWISOQCM-UHFFFAOYSA-N
IUPAC name
1,4-dimethyl-7-prop-1-en-2-yl-2,3,6,7,8,8a-hexahydro-1H-azulen-5-one
Canonical SMILES
CC1CCC2=C(C(=O)CC(CC12)C(=C)C)C
Isomeric SMILES
CC1CCC2=C(C(=O)CC(CC12)C(=C)C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
218.33
Volume
251.764
Density
0.867
nHA
1
nHD
0
nRot
1
nRing
2
MaxRing
10
nHet
1
Eye Irritation
0.48
fChar
0
nRig
13
Flexibility
0.077
Stereo Centers
3
TPSA
17.07
logS
-5.0
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)
218.33
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.61
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.016
H-HT
0.199
DILI
0.273
AMES
0.015
Rat Oral Acute Toxicity
0.025
FDAMDD
0.649
Skin Sensitization
0.226
Carcinogencity
0.767
Eye Corrosion
0.025
Eye Irritation
0.48
Respiratory Toxicity
0.936
Bioconcentration Factors
1.671
IGC50
2.848
LC50FM
LC50DM
4.927
NR-AR
0.046
NR-AR-LBD
0.006
NR-AhR
0.01
NR-Aromatase
0.01
NR-ER
0.151
NR-ER-LBD
0.668
NR-PPAR-gamma
0.004
SR-ARE
0.199
SR-ATAD5
0.006
SR-HSE
0.485
SR-MMP
0.12
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD13440
liposarcoma
1.0681151543e-02
TCMD16964
Non-Small Cell Lung Carcinoma
1.1970602181e-03
TCMD00894
Adult Medulloblastoma
1.2237642720e-02
TCMD23111
Thymus Neoplasms
1.2976988460e-03
TCMD21787
solid tumour/cancer
1.4017112861e-04
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