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Basic Information
Structure
ID
TCMI07042
Ingredient name
2,4-Pentanediol
Formula
C5H12O2
PubChem CID
12262
InChIKey
GTCCGKPBSJZVRZ-UHFFFAOYSA-N
IUPAC name
pentane-2,4-diol
Canonical SMILES
CC(CC(C)O)O
Isomeric SMILES
CC(CC(C)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
104.15
Volume
112.617
Density
0.924
nHA
2
nHD
2
nRot
2
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.992
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
2
TPSA
40.46
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)
104.15
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)
2
Yes
Quantitative estimation of drug-likeness
:
0.523
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.016
H-HT
0.049
DILI
0.026
AMES
0.019
Rat Oral Acute Toxicity
0.024
FDAMDD
0.025
Skin Sensitization
0.135
Carcinogencity
0.05
Eye Corrosion
0.794
Eye Irritation
0.992
Respiratory Toxicity
0.029
Bioconcentration Factors
0.4
IGC50
0.918
LC50FM
LC50DM
2.677
NR-AR
0.02
NR-AR-LBD
0.002
NR-AhR
0.008
NR-Aromatase
0.002
NR-ER
0.43
NR-ER-LBD
0.009
NR-PPAR-gamma
0.046
SR-ARE
0.013
SR-ATAD5
0.004
SR-HSE
0.006
SR-MMP
0.01
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD19913
Pulmonary Valve Disease
1.0516595205e-02
TCMD23405
Traveler's diarrhea
1.0516595205e-02
TCMD21609
Skin Diseases, Infectious
1.0520488370e-03
TCMD03453
CAMPTODACTYLY-ARTHROPATHY-COXA VARA-PERICARDITIS SYNDROME
1.0671811000e-03
TCMD17601
Osteomyelitis
1.0857927136e-02
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