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Basic Information
Structure
ID
TCMI33518
Ingredient name
Sec-butylamine
Formula
C4H11N
PubChem CID
24874
InChIKey
BHRZNVHARXXAHW-UHFFFAOYSA-N
IUPAC name
butan-2-amine
Canonical SMILES
CCC(C)N
Isomeric SMILES
CCC(C)N
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
73.139
Volume
88.737
Density
0.824
nHA
1
nHD
2
nRot
1
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.452
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
1
TPSA
26.02
logS
1.0
logP
logD
0.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
73.139
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.487
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.022
H-HT
0.113
DILI
0.045
AMES
0.012
Rat Oral Acute Toxicity
0.96
FDAMDD
0.137
Skin Sensitization
0.223
Carcinogencity
0.247
Eye Corrosion
0.862
Eye Irritation
0.452
Respiratory Toxicity
0.943
Bioconcentration Factors
0.523
IGC50
2.233
LC50FM
LC50DM
3.66
NR-AR
0.013
NR-AR-LBD
0.002
NR-AhR
0.009
NR-Aromatase
0.003
NR-ER
0.299
NR-ER-LBD
0.026
NR-PPAR-gamma
0.002
SR-ARE
0.018
SR-ATAD5
0.004
SR-HSE
0.008
SR-MMP
0.005
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD11807
Impotence
1.0154922403e-05
TCMD14704
Mental Depression
1.0162123398e-02
TCMD22214
Squamous cell carcinoma of the head and neck
1.0282084240e-03
TCMD11609
Immune reconstitution inflammatory syndrome [IRIS]
1.0301309166e-04
TCMD04321
Chemically-Induced Liver Toxicity
1.0325914231e-02
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