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
TCMI02701
Ingredient name
Anethole
Formula
C10H12O
PubChem CID
637563
InChIKey
RUVINXPYWBROJD-ONEGZZNKSA-N
IUPAC name
1-methoxy-4-[(E)-prop-1-enyl]benzene
Canonical SMILES
CC=CC1=CC=C(C=C1)OC
Isomeric SMILES
C/C=C/C1=CC=C(C=C1)OC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
148.205
Volume
171.204
Density
0.865
nHA
1
nHD
0
nRot
2
nRing
1
MaxRing
6
nHet
1
Eye Irritation
0.993
fChar
0
nRig
7
Flexibility
0.286
Stereo Centers
0
TPSA
9.23
logS
-3.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
148.205
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.626
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.093
H-HT
0.082
DILI
0.662
AMES
0.081
Rat Oral Acute Toxicity
0.016
FDAMDD
0.038
Skin Sensitization
0.886
Carcinogencity
0.423
Eye Corrosion
0.949
Eye Irritation
0.993
Respiratory Toxicity
0.087
Bioconcentration Factors
2.769
IGC50
3.819
LC50FM
LC50DM
6.274
NR-AR
0.012
NR-AR-LBD
0.006
NR-AhR
0.013
NR-Aromatase
0.014
NR-ER
0.825
NR-ER-LBD
0.03
NR-PPAR-gamma
0.002
SR-ARE
0.572
SR-ATAD5
0.37
SR-HSE
0.01
SR-MMP
0.039
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD15048
Middle Cerebral Artery Occlusion
9.9022325369e-05
TCMD02318
Autoimmune inner ear disease
9.9023875734e-06
«
1
…
165
166
167
»
BACK
