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
TCMI11663
Ingredient name
1-(4-Methoxyphenyl)propan-2-ol
Formula
C10H14O2
PubChem CID
169145
InChIKey
TXIWFQCAXKAOBZ-UHFFFAOYSA-N
IUPAC name
1-(4-methoxyphenyl)propan-2-ol
Canonical SMILES
CC(CC1=CC=C(C=C1)OC)O
Isomeric SMILES
CC(CC1=CC=C(C=C1)OC)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
166.22
Volume
182.631
Density
0.909
nHA
2
nHD
1
nRot
3
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.962
fChar
0
nRig
6
Flexibility
0.5
Stereo Centers
1
TPSA
29.46
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)
166.22
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.739
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.077
H-HT
0.182
DILI
0.09
AMES
0.086
Rat Oral Acute Toxicity
0.023
FDAMDD
0.054
Skin Sensitization
0.249
Carcinogencity
0.578
Eye Corrosion
0.062
Eye Irritation
0.962
Respiratory Toxicity
0.037
Bioconcentration Factors
0.743
IGC50
3.02
LC50FM
LC50DM
4.012
NR-AR
0.014
NR-AR-LBD
0.004
NR-AhR
0.004
NR-Aromatase
0.005
NR-ER
0.273
NR-ER-LBD
0.01
NR-PPAR-gamma
0.007
SR-ARE
0.022
SR-ATAD5
0.01
SR-HSE
0.008
SR-MMP
0.02
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09589
Global developmental delay
1.1291745648e-02
TCMD14302
Mandibulofacial Dysostosis
1.1621091736e-02
TCMD15897
Myocardial Failure
1.1700163531e-02
TCMD17976
Pancreatitis, Hereditary
1.1880277980e-03
TCMD00494
Acute Megakaryocytic Leukemia
1.2170914202e-02
«
1
2
3
…
24
»
BACK
