Home
Syndromes
Formulas
Chinese patent drugs
Chinese Medicinal Materials
Ingredients
Targets
Diseases
Q&A
Tools
Data annotation
Data Mining
Enrichment analysis
Network localization and separation
Knowledge graph
Help
Basic Information
Structure
ID
TCMI29564
Ingredient name
Nonane
Formula
C9H20
PubChem CID
8141
InChIKey
BKIMMITUMNQMOS-UHFFFAOYSA-N
IUPAC name
nonane
Canonical SMILES
CCCCCCCCC
Isomeric SMILES
CCCCCCCCC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
128.259
Volume
164.22
Density
0.78
nHA
0
nHD
0
nRot
6
nRing
0
MaxRing
0
nHet
0
Eye Irritation
0.978
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
0
TPSA
0
logS
-5.0
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)
128.259
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
6
Yes
Quantitative estimation of drug-likeness
:
0.478
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.082
H-HT
0.014
DILI
0.105
AMES
0.008
Rat Oral Acute Toxicity
0.066
FDAMDD
0.025
Skin Sensitization
0.834
Carcinogencity
0.065
Eye Corrosion
0.993
Eye Irritation
0.978
Respiratory Toxicity
0.576
Bioconcentration Factors
2.752
IGC50
4.79
LC50FM
LC50DM
4.48
NR-AR
0.032
NR-AR-LBD
0.002
NR-AhR
0.005
NR-Aromatase
0.01
NR-ER
0.278
NR-ER-LBD
0.024
NR-PPAR-gamma
0.013
SR-ARE
0.028
SR-ATAD5
0.005
SR-HSE
0.074
SR-MMP
0.013
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD19863
Pulmonary Embolism
1.0073087026e-02
TCMD04321
Chemically-Induced Liver Toxicity
1.0117503525e-02
TCMD10319
Hepatitis, Toxic
1.0117503525e-02
TCMD07125
Drug-Induced Acute Liver Injury
1.0203374466e-02
TCMD06677
Developmental regression
1.0628593247e-03
«
1
2
3
…
79
»
BACK
