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Basic Information
Structure
ID
TCMI09486
Ingredient name
Caffeyl alcohol
Formula
C9H10O3
PubChem CID
5282096
InChIKey
ZCKDCRKBURQZPT-OWOJBTEDSA-N
IUPAC name
4-[(E)-3-hydroxyprop-1-enyl]benzene-1,2-diol
Canonical SMILES
C1=CC(=C(C=C1C=CCO)O)O
Isomeric SMILES
C1=CC(=C(C=C1/C=C/CO)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
166.176
Volume
171.489
Density
0.968
nHA
3
nHD
3
nRot
2
nRing
1
MaxRing
6
nHet
3
Eye Irritation
0.988
fChar
0
nRig
7
Flexibility
0.286
Stereo Centers
0
TPSA
60.69
logS
-1.0
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)
166.176
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.576
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.014
H-HT
0.056
DILI
0.52
AMES
0.613
Rat Oral Acute Toxicity
0.287
FDAMDD
0.033
Skin Sensitization
0.943
Carcinogencity
0.81
Eye Corrosion
0.502
Eye Irritation
0.988
Respiratory Toxicity
0.31
Bioconcentration Factors
0.761
IGC50
3.68
LC50FM
LC50DM
4.947
NR-AR
0.042
NR-AR-LBD
0.018
NR-AhR
0.884
NR-Aromatase
0.152
NR-ER
0.556
NR-ER-LBD
0.308
NR-PPAR-gamma
0.024
SR-ARE
0.782
SR-ATAD5
0.704
SR-HSE
0.724
SR-MMP
0.692
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD23487
Triple Negative Breast Neoplasms
1.0005806066e-04
TCMD11110
Hypertension, Renal
1.0015479958e-02
TCMD23245
Tongue Neoplasms
1.0038184020e-06
TCMD10743
Hot Flashes
1.0077182173e-06
TCMD03452
Camptocormia
1.0080998270e-08
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