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3-Ethoxy-1-propanol

Odors

Receptor Interaction

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

General Information

Common Name: 3-Ethoxy-1-propanol
IUPAC Name: 3-ethoxypropan-1-ol
Molecular Formula: C5H12O2
SMILES: CCOCCCO
Inchi: 1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3
Inchi Key: XHMWPVBQGARKQM-UHFFFAOYSA-N
Cas No: 111-35-3

Functional Group

Alcohols
Ethers

Drug Likeness

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

Cross References

PubChem: 8109
Zinc: ZINC1719010
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 104.15
Mass (g/mol) 104.084
Molar Refractivity 28.40
Net Charge
HBD 1
HBA 2
Rt Bonds 4
Rings
TPSA 29.46
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 160.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.405
iLOGP 1.74
XLOGP3 0.12
WLOGP 0.41
MLOGP 0.23
ESOL Log S -0.30
ESOL Solubility (mg/ml) 52.5
ESOL Solubility (mol/l) 0.504
ESOL Class: esol_class Very soluble
Ali Log S -0.29
Ali Solubility (mg/ml) 52.9
Ali Solubility (mol/l) 0.51
Ali Class Very soluble
Silicos-IT LogSw -0.98
Silicos-IT Solubility (mg/ml) 10.9
Silicos-IT Solubility (mol/l) 0.11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.85
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.713
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.385
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