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1,3-Undecadien-5-yne

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1,3-Undecadien-5-yne
IUPAC Name: (3E)-undeca-1,3-dien-5-yne
Molecular Formula: C11H16
SMILES: CCCCCC#CC=CC=C
Inchi: 1S/C11H16/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7H,1,4,6,8,10H2,2H3/b7-5+
Inchi Key: VJCOQIJZYGQPKM-FNORWQNLSA-N
Cas No: 166432-52-6

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 6433089
Zinc: ZINC90429275
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 148.24
Mass (g/mol) 148.125
Molar Refractivity 52.20
Net Charge
HBD
HBA 0
Rt Bonds 4
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 216.99 
Vapor Pressure (mmHg@25.00 °C) 0.2
Vapor Density (Air =1) 5.1
Fraction Csp3 0.45
LogP 3.312
iLOGP 3.28
XLOGP3 4.53
WLOGP 3.39
MLOGP 3.85
ESOL Log S -3.35
ESOL Solubility (mg/ml) 0.066
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.25
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.48
Silicos-IT Solubility (mg/ml) 0.49
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) -3.99
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.689
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.305
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 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0