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Allyl alcohol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Allyl alcohol
IUPAC Name: prop-2-en-1-ol
Molecular Formula: C3H6O
SMILES: C=CCO
Inchi: 1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
Inchi Key: XXROGKLTLUQVRX-UHFFFAOYSA-N
Cas No: 107-18-6

Functional Group

Alcohols
Alkene

Drug Likeness

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

Cross References

PubChem: 7858
Zinc: ZINC901213
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 58.08
Mass (g/mol) 58.042
Molar Refractivity 17.22
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -129
Boiling Point (°C@760.00mm Hg) 97.00 to 98.00
Vapor Pressure (mmHg@25.00 °C) 26.1
Vapor Density (Air =1) 2
Fraction Csp3 0.33
LogP 0.165
iLOGP 1.23
XLOGP3 0.17
WLOGP 0.16
MLOGP 0.15
ESOL Log S -0.24
ESOL Solubility (mg/ml) 33.3
ESOL Solubility (mol/l) 0.574
ESOL Class: esol_class Very soluble
Ali Log S -0.15
Ali Solubility (mg/ml) 40.9
Ali Solubility (mol/l) 0.7
Ali Class Very soluble
Silicos-IT LogSw 0.03
Silicos-IT Solubility (mg/ml) 61.5
Silicos-IT Solubility (mol/l) 1.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.53
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.519
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.355
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