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Basic Information
Structure
ID
TCMI09450
Ingredient name
3,4-Dichloroaniline
Formula
C6H5Cl2N
PubChem CID
7257
InChIKey
SDYWXFYBZPNOFX-UHFFFAOYSA-N
IUPAC name
3,4-dichloroaniline
Isomeric SMILES
C1=CC(=C(C=C1N)Cl)Cl
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
162.01
Volume
143.585
Density
1.114
nHA
0
nHD
0
nRot
0
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.969
fChar
0
nRig
7
Flexibility
0
Stereo Centers
1
TPSA
0
logS
-3.0
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)
162.01
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.479
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.01
H-HT
0.152
DILI
0.488
AMES
0.958
Rat Oral Acute Toxicity
0.971
FDAMDD
0.916
Skin Sensitization
0.953
Carcinogencity
0.795
Eye Corrosion
0.974
Eye Irritation
0.969
Respiratory Toxicity
0.985
Bioconcentration Factors
1.379
IGC50
4.923
LC50FM
LC50DM
5.452
NR-AR
0.793
NR-AR-LBD
0.903
NR-AhR
0.009
NR-Aromatase
0.756
NR-ER
0.138
NR-ER-LBD
0.449
NR-PPAR-gamma
0.84
SR-ARE
0.919
SR-ATAD5
0.671
SR-HSE
0.856
SR-MMP
0.648
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD14650
Meniere Disease
1.0009740507e-02
TCMD14351
Marginal ulcer
1.0037747813e-08
TCMD12949
Laryngeal Neoplasms
1.0038030629e-04
TCMD22477
Striae Distensae
1.0039140046e-03
TCMD09479
Gestational Weight Gain
1.0044622903e-04
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