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1,1-Dimethoxynon-2-yne

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1,1-Dimethoxynon-2-yne
IUPAC Name: 1,1-dimethoxynon-2-yne
Molecular Formula: C7H10N2
SMILES: CCCCCCC#CC(OC)OC
Inchi: 1S/C11H20O2/c1-4-5-6-7-8-9-10-11(12-2)13-3/h11H,4-8H2,1-3H3
Inchi Key: RPJGIPAAHSGBEZ-UHFFFAOYSA-N
Cas No: 13257-44-8

Functional Group

Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 25812
Zinc: ZINC2019763
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.17
Mass (g/mol) 184.146
Molar Refractivity 36.77
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 104.00 @ 7.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.043
Vapor Density (Air =1) 1.2
Fraction Csp3 0.43
LogP 2.579
iLOGP 1.73
XLOGP3 1.02
WLOGP 1.35
MLOGP 0.22
ESOL Log S -1.67
ESOL Solubility (mg/ml) 2.63
ESOL Solubility (mol/l) 0.022
ESOL Class: esol_class Very soluble
Ali Log S -1.15
Ali Solubility (mg/ml) 8.63
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw -2.79
Silicos-IT Solubility (mg/ml) 0.2
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) -6.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.982
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.689
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