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Basic Information
Structure
ID
TCMI18583
Ingredient name
Butyl butyrate
Formula
C8H16O2
PubChem CID
7983
InChIKey
XUPYJHCZDLZNFP-UHFFFAOYSA-N
IUPAC name
butyl butanoate
Canonical SMILES
CCCCOC(=O)CCC
Isomeric SMILES
CCCCOC(=O)CCC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
144.214
Volume
161.868
Density
0.89
nHA
2
nHD
0
nRot
6
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.986
fChar
0
nRig
1
Flexibility
6
Stereo Centers
0
TPSA
26.3
logS
-3.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
144.214
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
6
Yes
Quantitative estimation of drug-likeness
:
0.436
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.072
H-HT
0.022
DILI
0.114
AMES
0.007
Rat Oral Acute Toxicity
0.075
FDAMDD
0.016
Skin Sensitization
0.77
Carcinogencity
0.24
Eye Corrosion
0.979
Eye Irritation
0.986
Respiratory Toxicity
0.136
Bioconcentration Factors
0.59
IGC50
3.123
LC50FM
LC50DM
3.785
NR-AR
0.158
NR-AR-LBD
0.005
NR-AhR
0.007
NR-Aromatase
0.012
NR-ER
0.111
NR-ER-LBD
0.012
NR-PPAR-gamma
0.01
SR-ARE
0.018
SR-ATAD5
0.007
SR-HSE
0.057
SR-MMP
0.002
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD23376
transitional cell carcinoma
1.0113037251e-02
TCMD06910
dilated cardiomyopathy
1.0329599457e-02
TCMD17065
Nose Neoplasms
1.0502538753e-02
TCMD21678
Sleep Wake Disorders
1.0529834700e-02
TCMD22486
Stroke
1.0529834700e-02
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