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Octanedinitrile

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Octanedinitrile
IUPAC Name: octanedinitrile
Molecular Formula: C8H12N2
SMILES: C(CCCC#N)CCC#N
Inchi: 1S/C8H12N2/c9-7-5-3-1-2-4-6-8-10/h1-6H2
Inchi Key: BTNXBLUGMAMSSH-UHFFFAOYSA-N
Cas No: 629-40-3

Functional Group

N-Compounds

Drug Likeness

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

Cross References

PubChem: 12385
Zinc: ZINC1682457
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.19
Mass (g/mol) 136.1
Molar Refractivity 40.07
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 47.58
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -3.5
Boiling Point (°C@760.00mm Hg) 319.00 to 321.00
Vapor Pressure (mmHg@25.00 °C) 0.000319
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 2.374
iLOGP 1.71
XLOGP3 0.59
WLOGP 2.37
MLOGP 1.04
ESOL Log S -0.73
ESOL Solubility (mg/ml) 25.6
ESOL Solubility (mol/l) 0.188
ESOL Class: esol_class Very soluble
Ali Log S -1.16
Ali Solubility (mg/ml) 9.37
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw -2.45
Silicos-IT Solubility (mg/ml) 0.48
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) -6.71
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.912
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.645
Carcinogenicity (Binary) 0
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