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2-Nonenenitrile

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high

General Information

Common Name: 2-Nonenenitrile
IUPAC Name: (E)-non-2-enenitrile
Molecular Formula: C9H15N
SMILES: CCCCCCC=CC#N
Inchi: 1S/C9H15N/c1-2-3-4-5-6-7-8-9-10/h7-8H,2-6H2,1H3/b8-7+
Inchi Key: WOVJAWMZNOWDII-BQYQJAHWSA-N
Cas No: 29127-83-1

Functional Group

Alkene
N-Compounds

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5363118
Zinc: ZINC39017154
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 137.22
Mass (g/mol) 137.12
Molar Refractivity 44.65
Net Charge
HBD
HBA 1
Rt Bonds 5
Rings
TPSA 23.79
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 216.00 to 214.00
Vapor Pressure (mmHg@25.00 °C) 0.164
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 3.037
iLOGP 2.56
XLOGP3 3.40
WLOGP 3.04
MLOGP 2.28
ESOL Log S -2.50
ESOL Solubility (mg/ml) 0.431
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.58
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.44
Silicos-IT Solubility (mg/ml) 0.5
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.72
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.555
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.748
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0