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Basic Information
Structure
ID
TCMI07802
Ingredient name
2-heptadecanone
Formula
C17H34O
PubChem CID
18027
InChIKey
TVTCXPXLRKTHAU-UHFFFAOYSA-N
IUPAC name
heptadecan-2-one
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)C
Isomeric SMILES
CCCCCCCCCCCCCCCC(=O)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
254.5
Volume
308.742
Density
0.824
nHA
1
nHD
0
nRot
14
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.921
fChar
0
nRig
1
Flexibility
14
Stereo Centers
0
TPSA
17.07
logS
-7.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
254.5
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
7.0
No
Number of Rotatable Bonds (NumRotatableBonds)
14
Yes
Quantitative estimation of drug-likeness
:
0.344
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.246
H-HT
0.013
DILI
0.24
AMES
0.005
Rat Oral Acute Toxicity
0.021
FDAMDD
0.027
Skin Sensitization
0.938
Carcinogencity
0.044
Eye Corrosion
0.991
Eye Irritation
0.921
Respiratory Toxicity
0.817
Bioconcentration Factors
2.32
IGC50
5.39
LC50FM
LC50DM
4.871
NR-AR
0.016
NR-AR-LBD
0.002
NR-AhR
0.015
NR-Aromatase
0.032
NR-ER
0.468
NR-ER-LBD
0.015
NR-PPAR-gamma
0.386
SR-ARE
0.127
SR-ATAD5
0.01
SR-HSE
0.391
SR-MMP
0.021
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD05105
Cocaine Abuse
1.1935360104e-02
TCMD07336
Early-Stage Breast Carcinoma
1.2457444822e-02
TCMD01259
Alstrom Syndrome
1.2857345218e-02
TCMD12413
Invasive Pulmonary Aspergillosis
1.3349246426e-03
TCMD08704
Fecal Incontinence
1.4027915310e-02
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