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3-Nonyne

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3-Nonyne
IUPAC Name: non-3-yne
Molecular Formula: C9H16
SMILES: CCCCCC#CCC
Inchi: 1S/C9H16/c1-3-5-7-9-8-6-4-2/h3-5,7,9H2,1-2H3
Inchi Key: SRRDSRCWRHKEKU-UHFFFAOYSA-N
Cas No: 20184-89-8

Functional Group

Alkanes

Drug Likeness

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

Cross References

PubChem: 140649
Zinc: ZINC2389878
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 124.22
Mass (g/mol) 124.125
Molar Refractivity 43.54
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 157.10 
Vapor Pressure (mmHg@25.00 °C) 3.648
Vapor Density (Air =1)
Fraction Csp3 0.78
LogP 2.98
iLOGP 2.97
XLOGP3 3.91
WLOGP 3.06
MLOGP 4.38
ESOL Log S -2.88
ESOL Solubility (mg/ml) 0.165
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.61
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.72
Silicos-IT Solubility (mg/ml) 0.24
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.28
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.885
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.63
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