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
TCMI10669
Ingredient name
3-Phenylpropyl acetate
Formula
C11H14O2
PubChem CID
31226
InChIKey
JRJGKUTZNBZHNK-UHFFFAOYSA-N
IUPAC name
3-phenylpropyl acetate
Canonical SMILES
CC(=O)OCCCC1=CC=CC=C1
Isomeric SMILES
CC(=O)OCCCC1=CC=CC=C1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
178.231
Volume
197.29
Density
0.903
nHA
2
nHD
0
nRot
5
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.988
fChar
0
nRig
7
Flexibility
0.714
Stereo Centers
0
TPSA
26.3
logS
-2.0
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)
178.231
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.521
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.073
H-HT
0.041
DILI
0.274
AMES
0.018
Rat Oral Acute Toxicity
0.017
FDAMDD
0.021
Skin Sensitization
0.824
Carcinogencity
0.396
Eye Corrosion
0.659
Eye Irritation
0.988
Respiratory Toxicity
0.046
Bioconcentration Factors
0.672
IGC50
3.331
LC50FM
LC50DM
4.072
NR-AR
0.034
NR-AR-LBD
0.005
NR-AhR
0.034
NR-Aromatase
0.013
NR-ER
0.164
NR-ER-LBD
0.005
NR-PPAR-gamma
0.004
SR-ARE
0.04
SR-ATAD5
0.136
SR-HSE
0.07
SR-MMP
0.016
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD20281
Refractory anemias
1.3751246245e-02
TCMD00598
Acute Undifferentiated Leukemia
1.8957892593e-03
TCMD23658
Undifferentiated leukemia
1.9273379125e-03
TCMD00375
Acute Chest Syndrome
2.4372698545e-02
TCMD13828
Lymphoma, Non-Hodgkin, Familial
2.4678912800e-02
«
1
2
3
»
BACK
