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Basic Information
Structure
ID
TCMI08359
Ingredient name
2-Pentanol
Formula
C5H12O
PubChem CID
22386
InChIKey
JYVLIDXNZAXMDK-UHFFFAOYSA-N
IUPAC name
pentan-2-ol
Canonical SMILES
CCCC(C)O
Isomeric SMILES
CCCC(C)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
88.15
Volume
103.827
Density
0.848
nHA
1
nHD
1
nRot
2
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.991
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
1
TPSA
20.23
logS
0.0
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)
88.15
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.537
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.017
H-HT
0.034
DILI
0.039
AMES
0.013
Rat Oral Acute Toxicity
0.036
FDAMDD
0.022
Skin Sensitization
0.148
Carcinogencity
0.075
Eye Corrosion
0.92
Eye Irritation
0.991
Respiratory Toxicity
0.031
Bioconcentration Factors
0.55
IGC50
1.794
LC50FM
LC50DM
2.742
NR-AR
0.011
NR-AR-LBD
0.003
NR-AhR
0.006
NR-Aromatase
0.003
NR-ER
0.214
NR-ER-LBD
0.007
NR-PPAR-gamma
0.007
SR-ARE
0.015
SR-ATAD5
0.004
SR-HSE
0.012
SR-MMP
0.009
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD04537
Cholestasis, Benign Recurrent Intrahepatic, 1
1.0526572802e-04
TCMD17995
Panuveitis
1.0555708733e-02
TCMD00379
Acute Closed-Angle Glaucoma
1.0738332060e-03
TCMD04551
Cholestasis, Progressive Familial Intrahepatic, 2
1.0738332060e-03
TCMD11927
Infection by Cryptococcus neoformans
1.0786356150e-02
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