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Basic Information
Structure
ID
TCMI08413
Ingredient name
Isopropylamine
Formula
C3H9N
PubChem CID
6363
InChIKey
JJWLVOIRVHMVIS-UHFFFAOYSA-N
IUPAC name
propan-2-amine
Canonical SMILES
CC(C)N
Isomeric SMILES
CC(C)N
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
59.112
Volume
71.441
Density
0.827
nHA
1
nHD
2
nRot
0
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.508
fChar
0
nRig
0
Flexibility
0
Stereo Centers
0
TPSA
26.02
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)
59.112
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
0.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.428
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.024
H-HT
0.094
DILI
0.04
AMES
0.014
Rat Oral Acute Toxicity
0.955
FDAMDD
0.034
Skin Sensitization
0.214
Carcinogencity
0.221
Eye Corrosion
0.977
Eye Irritation
0.508
Respiratory Toxicity
0.923
Bioconcentration Factors
0.449
IGC50
2.176
LC50FM
LC50DM
3.323
NR-AR
0.007
NR-AR-LBD
0.002
NR-AhR
0.018
NR-Aromatase
0.003
NR-ER
0.403
NR-ER-LBD
0.01
NR-PPAR-gamma
0.003
SR-ARE
0.013
SR-ATAD5
0.005
SR-HSE
0.005
SR-MMP
0.003
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD03121
Brachydactyly with hypertension
1.0103201771e-02
TCMD17176
Ocular Motility Disease
1.0103201771e-02
TCMD19827
Puerperal Disorders
1.0111266748e-02
TCMD11794
Impaired cognition
1.0113862034e-04
TCMD05105
Cocaine Abuse
1.0364301645e-04
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