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Basic Information
Structure
ID
TCMI22782
Ingredient name
Cyclopentaneacetaldehyde, 2-formyl-3-methyl-alpha-methylene-
Formula
C10H14O2
PubChem CID
534263
InChIKey
BORBLDJNKYHVJP-UHFFFAOYSA-N
IUPAC name
2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentane-1-carbaldehyde
Canonical SMILES
CC1CCC(C1C=O)C(=C)C=O
Isomeric SMILES
CC1CCC(C1C=O)C(=C)C=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
166.22
Volume
182.631
Density
0.909
nHA
2
nHD
0
nRot
3
nRing
1
MaxRing
5
nHet
2
Eye Irritation
0.792
fChar
0
nRig
8
Flexibility
0.375
Stereo Centers
3
TPSA
34.14
logS
-2.0
logP
logD
1.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
166.22
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.471
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.007
H-HT
0.033
DILI
0.49
AMES
0.568
Rat Oral Acute Toxicity
0.168
FDAMDD
0.717
Skin Sensitization
0.95
Carcinogencity
0.91
Eye Corrosion
0.937
Eye Irritation
0.792
Respiratory Toxicity
0.973
Bioconcentration Factors
0.502
IGC50
4.53
LC50FM
LC50DM
5.001
NR-AR
0.016
NR-AR-LBD
0.479
NR-AhR
0.004
NR-Aromatase
0.533
NR-ER
0.081
NR-ER-LBD
0.67
NR-PPAR-gamma
0.824
SR-ARE
0.928
SR-ATAD5
0.142
SR-HSE
0.86
SR-MMP
0.759
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD17175
Ocular Melanoma
1.0132643825e-03
TCMD15542
mucosal melanoma
1.0703027095e-03
TCMD21601
Skin Benign Neoplasm
1.0703027095e-03
TCMD19456
Primary malignant neoplasm of lung
1.0795029316e-02
TCMD06534
Desmoplastic/nodular Medulloblastoma
1.0822531382e-04
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