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Basic Information
Structure
ID
TCMI07805
Ingredient name
2-Heptanol
Formula
C7H16O
PubChem CID
10976
InChIKey
CETWDUZRCINIHU-UHFFFAOYSA-N
IUPAC name
heptan-2-ol
Canonical SMILES
CCCCCC(C)O
Isomeric SMILES
CCCCCC(C)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
116.2
Volume
138.419
Density
0.839
nHA
1
nHD
1
nRot
4
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.989
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
1
TPSA
20.23
logS
-1.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
116.2
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)
4
Yes
Quantitative estimation of drug-likeness
:
0.556
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.026
H-HT
0.028
DILI
0.039
AMES
0.011
Rat Oral Acute Toxicity
0.033
FDAMDD
0.02
Skin Sensitization
0.253
Carcinogencity
0.123
Eye Corrosion
0.939
Eye Irritation
0.989
Respiratory Toxicity
0.048
Bioconcentration Factors
0.678
IGC50
3.049
LC50FM
LC50DM
3.244
NR-AR
0.015
NR-AR-LBD
0.003
NR-AhR
0.004
NR-Aromatase
0.004
NR-ER
0.179
NR-ER-LBD
0.008
NR-PPAR-gamma
0.018
SR-ARE
0.018
SR-ATAD5
0.004
SR-HSE
0.014
SR-MMP
0.015
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD05889
Coronary artery ectasia
1.0474585340e-06
TCMD19990
Pyrimidine Metabolic Disorder
1.0498617068e-04
TCMD01592
angina, stable
1.0626860832e-02
TCMD02408
Azoospermia
1.0631693830e-02
TCMD01519
Anemia
1.0786167975e-02
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