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Basic Information
Structure
ID
TCMI17880
Ingredient name
trans-1-Phenyl-1-pentene
Formula
C11H14
PubChem CID
5370618
InChIKey
KHMYONNPZWOTKW-VMPITWQZSA-N
IUPAC name
[(E)-pent-1-enyl]benzene
Canonical SMILES
CCCC=CC1=CC=CC=C1
Isomeric SMILES
CCC/C=C/C1=CC=CC=C1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
146.233
Volume
179.71
Density
0.813
nHA
0
nHD
0
nRot
3
nRing
1
MaxRing
6
nHet
0
Eye Irritation
0.995
fChar
0
nRig
7
Flexibility
0.429
Stereo Centers
0
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)
146.233
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)
3
Yes
Quantitative estimation of drug-likeness
:
0.612
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.092
H-HT
0.029
DILI
0.295
AMES
0.04
Rat Oral Acute Toxicity
0.025
FDAMDD
0.024
Skin Sensitization
0.889
Carcinogencity
0.607
Eye Corrosion
0.966
Eye Irritation
0.995
Respiratory Toxicity
0.057
Bioconcentration Factors
2.714
IGC50
4.24
LC50FM
LC50DM
5.369
NR-AR
0.01
NR-AR-LBD
0.008
NR-AhR
0.013
NR-Aromatase
0.016
NR-ER
0.882
NR-ER-LBD
0.012
NR-PPAR-gamma
0.006
SR-ARE
0.52
SR-ATAD5
0.512
SR-HSE
0.035
SR-MMP
0.047
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD14594
melanoma
1.2661607148e-02
TCMD05131
Coenzyme Q10 Deficiency Disease
1.2787471173e-05
TCMD13474
Liver carcinoma
1.4072392356e-02
TCMD05134
COENZYME Q10 DEFICIENCY, PRIMARY, 3
1.6011239334e-06
TCMD18961
Pneumonitis
2.1988394631e-02
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