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Basic Information
Structure
ID
TCMI33052
Ingredient name
(E)-2-hydroxybenzaldehyde oxime
Formula
C7H7NO2
PubChem CID
135465081
InChIKey
ORIHZIZPTZTNCU-YVMONPNESA-N
IUPAC name
2-[(Z)-hydroxyiminomethyl]phenol
Canonical SMILES
C1=CC=C(C(=C1)C=NO)O
Isomeric SMILES
C1=CC=C(C(=C1)/C=N\O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
137.14
Volume
139.103
Density
0.985
nHA
3
nHD
2
nRot
1
nRing
1
MaxRing
6
nHet
3
Eye Irritation
0.993
fChar
0
nRig
7
Flexibility
0.143
Stereo Centers
0
TPSA
52.82
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)
137.14
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.347
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.007
H-HT
0.044
DILI
0.113
AMES
0.916
Rat Oral Acute Toxicity
0.871
FDAMDD
0.025
Skin Sensitization
0.913
Carcinogencity
0.808
Eye Corrosion
0.911
Eye Irritation
0.993
Respiratory Toxicity
0.967
Bioconcentration Factors
0.704
IGC50
3.584
LC50FM
LC50DM
4.853
NR-AR
0.515
NR-AR-LBD
0.084
NR-AhR
0.959
NR-Aromatase
0.058
NR-ER
0.454
NR-ER-LBD
0.122
NR-PPAR-gamma
0.276
SR-ARE
0.847
SR-ATAD5
0.918
SR-HSE
0.808
SR-MMP
0.733
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD18201
Paroxysmal Hemicrania
1.0067710397e-02
TCMD11256
Hypoglycemic encephalopathy
1.0080900566e-02
TCMD04576
Chondrocalcinosis
1.0170245559e-02
TCMD14781
metabolism inborn error
1.0206889303e-02
TCMD16403
nervous system disorder
1.0330360724e-03
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