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Basic Information
Structure
ID
TCMI10123
Ingredient name
3-Hexanol
Formula
C6H14O
PubChem CID
12178
InChIKey
ZOCHHNOQQHDWHG-UHFFFAOYSA-N
IUPAC name
hexan-3-ol
Canonical SMILES
CCCC(CC)O
Isomeric SMILES
CCCC(CC)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
102.177
Volume
121.123
Density
0.843
nHA
1
nHD
1
nRot
3
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.99
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
1
TPSA
20.23
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)
102.177
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.573
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.019
H-HT
0.027
DILI
0.027
AMES
0.009
Rat Oral Acute Toxicity
0.03
FDAMDD
0.117
Skin Sensitization
0.259
Carcinogencity
0.083
Eye Corrosion
0.938
Eye Irritation
0.99
Respiratory Toxicity
0.194
Bioconcentration Factors
0.704
IGC50
2.321
LC50FM
LC50DM
4.069
NR-AR
0.02
NR-AR-LBD
0.002
NR-AhR
0.005
NR-Aromatase
0.004
NR-ER
0.162
NR-ER-LBD
0.014
NR-PPAR-gamma
0.015
SR-ARE
0.021
SR-ATAD5
0.004
SR-HSE
0.014
SR-MMP
0.023
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10026
Hearing Loss, Central
1.0822531382e-04
TCMD08925
Focal Epilepsy
1.1889155509e-03
TCMD09525
Gitelman Syndrome
1.1889155509e-03
TCMD16723
Neuropathy, Hereditary Sensory And Autonomic, Type IIA
1.3135516254e-03
TCMD20421
Renal Tubular Transport Disease
1.3135516254e-03
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