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Propanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium
Threshold: 30 ppm

General Information

Common Name: Propanol
IUPAC Name: propan-1-ol
Molecular Formula: C3H8O
SMILES: CCCO
Inchi: 1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
Inchi Key: BDERNNFJNOPAEC-UHFFFAOYSA-N
Cas No: 71-23-8

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: 1031
Zinc: ZINC895969
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 60.10
Mass (g/mol) 60.058
Molar Refractivity 17.70
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) -127.00 to -126.00
Boiling Point (°C@760.00mm Hg) 97.00 to 98.00
Vapor Pressure (mmHg@25.00 °C) 26.316999
Vapor Density (Air =1) 2.1
Fraction Csp3 1.00
LogP 0.389
iLOGP 1.37
XLOGP3 0.25
WLOGP 0.39
MLOGP 0.29
ESOL Log S -0.30
ESOL Solubility (mg/ml) 29.8
ESOL Solubility (mol/l) 0.496
ESOL Class: esol_class Very soluble
Ali Log S -0.24
Ali Solubility (mg/ml) 34.9
Ali Solubility (mol/l) 0.58
Ali Class Very soluble
Silicos-IT LogSw -0.33
Silicos-IT Solubility (mg/ml) 28.3
Silicos-IT Solubility (mol/l) 0.47
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.49
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.481
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.683
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