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Basic Information
Structure
ID
TCMI04380
Ingredient name
2-Ethylhexan-1-ol
Formula
C8H18O
PubChem CID
7720
InChIKey
YIWUKEYIRIRTPP-UHFFFAOYSA-N
IUPAC name
2-ethylhexan-1-ol
Canonical SMILES
CCCCC(CC)CO
Isomeric SMILES
CCCCC(CC)CO
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
130.231
Volume
155.715
Density
0.836
nHA
1
nHD
1
nRot
5
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.99
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
1
TPSA
20.23
logS
-2.0
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)
130.231
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.605
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.037
H-HT
0.031
DILI
0.033
AMES
0.007
Rat Oral Acute Toxicity
0.037
FDAMDD
0.032
Skin Sensitization
0.467
Carcinogencity
0.071
Eye Corrosion
0.949
Eye Irritation
0.99
Respiratory Toxicity
0.403
Bioconcentration Factors
1.347
IGC50
3.597
LC50FM
LC50DM
3.957
NR-AR
0.014
NR-AR-LBD
0.002
NR-AhR
0.006
NR-Aromatase
0.005
NR-ER
0.126
NR-ER-LBD
0.018
NR-PPAR-gamma
0.003
SR-ARE
0.016
SR-ATAD5
0.003
SR-HSE
0.131
SR-MMP
0.012
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD17359
Optic Atrophy
1.0000492337e-03
TCMD13134
Leprosy
1.0024572175e-02
TCMD01170
Alkaptonuria
1.0053229666e-02
TCMD00626
ADAMS-OLIVER SYNDROME 6
1.0132057494e-03
TCMD00015
2-hydroxyglutaricaciduria
1.0179112850e-02
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