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Basic Information
Structure
ID
TCMI03878
Ingredient name
Hexane-1,6-diol
Formula
C6H14O2
PubChem CID
12374
InChIKey
XXMIOPMDWAUFGU-UHFFFAOYSA-N
IUPAC name
hexane-1,6-diol
Canonical SMILES
C(CCCO)CCO
Isomeric SMILES
C(CCCO)CCO
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
118.176
Volume
129.913
Density
0.909
nHA
2
nHD
2
nRot
5
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.994
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
0
TPSA
40.46
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)
118.176
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
0.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.517
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.044
H-HT
0.036
DILI
0.032
AMES
0.008
Rat Oral Acute Toxicity
0.028
FDAMDD
0.011
Skin Sensitization
0.761
Carcinogencity
0.191
Eye Corrosion
0.969
Eye Irritation
0.994
Respiratory Toxicity
0.03
Bioconcentration Factors
0.269
IGC50
1.717
LC50FM
LC50DM
1.33
NR-AR
0.006
NR-AR-LBD
0.002
NR-AhR
0.013
NR-Aromatase
0.021
NR-ER
0.152
NR-ER-LBD
0.011
NR-PPAR-gamma
0.003
SR-ARE
0.072
SR-ATAD5
0.006
SR-HSE
0.112
SR-MMP
0.012
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD22907
Tendinopathy
1.0024145193e-02
TCMD12525
Jacksonian Seizure
1.0025476351e-02
TCMD21562
Single Seizure
1.0025476351e-02
TCMD12438
Iron Metabolism Disorders
1.0026648057e-03
TCMD09643
Glucose Intolerance
1.0055646289e-04
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