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Propargyl alcohol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Propargyl alcohol
IUPAC Name: prop-2-yn-1-ol
Molecular Formula: C3H4O
SMILES: C#CCO
Inchi: 1S/C3H4O/c1-2-3-4/h1,4H,3H2
Inchi Key: TVDSBUOJIPERQY-UHFFFAOYSA-N
Cas No: 107-19-7

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 7859
Zinc: ZINC895974
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 56.06
Mass (g/mol) 56.026
Molar Refractivity 15.86
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -47.78
Boiling Point (°C@760.00mm Hg) 113.6
Vapor Pressure (mmHg@25.00 °C) 10.556
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP -0.388
iLOGP 1.17
XLOGP3 -0.38
WLOGP -0.31
MLOGP 0.15
ESOL Log S 0.05
ESOL Solubility (mg/ml) 63.2
ESOL Solubility (mol/l) 1.13
ESOL Class: esol_class Highly soluble
Ali Log S 0.42
Ali Solubility (mg/ml) 147
Ali Solubility (mol/l) 2.62
Ali Class Highly soluble
Silicos-IT LogSw 0.40
Silicos-IT Solubility (mg/ml) 139
Silicos-IT Solubility (mol/l) 2.48
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.91
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.576
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 3.385
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