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Basic Information
Structure
ID
TCMI30722
Ingredient name
4-(Dimethylamino)benzaldehyde
Formula
C9H11NO
PubChem CID
7479
InChIKey
BGNGWHSBYQYVRX-UHFFFAOYSA-N
IUPAC name
4-(dimethylamino)benzaldehyde
Canonical SMILES
CN(C)C1=CC=C(C=C1)C=O
Isomeric SMILES
CN(C)C1=CC=C(C=C1)C=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
149.193
Volume
164.905
Density
0.904
nHA
2
nHD
0
nRot
2
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.996
fChar
0
nRig
7
Flexibility
0.286
Stereo Centers
0
TPSA
20.31
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)
149.193
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.595
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.137
H-HT
0.021
DILI
0.118
AMES
0.886
Rat Oral Acute Toxicity
0.112
FDAMDD
0.053
Skin Sensitization
0.391
Carcinogencity
0.852
Eye Corrosion
0.977
Eye Irritation
0.996
Respiratory Toxicity
0.984
Bioconcentration Factors
0.495
IGC50
3.342
LC50FM
LC50DM
4.209
NR-AR
0.051
NR-AR-LBD
0.054
NR-AhR
0.155
NR-Aromatase
0.022
NR-ER
0.837
NR-ER-LBD
0.037
NR-PPAR-gamma
0.004
SR-ARE
0.108
SR-ATAD5
0.334
SR-HSE
0.006
SR-MMP
0.103
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD19956
Pyelitis
1.0054079271e-02
TCMD01024
Age-related cognitive decline
1.0089132843e-02
TCMD08125
Erythropoietic Protoporphyria
1.0089132843e-02
TCMD15564
Multicystic Dysplastic Kidney
1.0096476857e-03
TCMD02984
Blepharospasm
1.0132965661e-02
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