OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

3-(Ethylthio)propanol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-(Ethylthio)propanol
IUPAC Name: 3-ethylsulfanylpropan-1-ol
Molecular Formula: C5H12OS
SMILES: CCSCCCO
Inchi: 1S/C5H12OS/c1-2-7-5-3-4-6/h6H,2-5H2,1H3
Inchi Key: KRUJXSIEMOWXOF-UHFFFAOYSA-N
Cas No: 18721-61-4

Functional Group

Alcohols
Sulfides

Drug Likeness

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

Cross References

PubChem: 87762
Zinc: ZINC1723867
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 120.21
Mass (g/mol) 120.061
Molar Refractivity 34.90
Net Charge
HBD 1
HBA 1
Rt Bonds 4
Rings
TPSA 45.53
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 173.00 to 175.00
Vapor Pressure (mmHg@25.00 °C) 0.394
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.122
iLOGP 1.73
XLOGP3 0.92
WLOGP 1.12
MLOGP 1.16
ESOL Log S -0.90
ESOL Solubility (mg/ml) 15.1
ESOL Solubility (mol/l) 0.126
ESOL Class: esol_class Very soluble
Ali Log S -1.46
Ali Solubility (mg/ml) 4.15
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.37
Silicos-IT Solubility (mg/ml) 5.09
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.38
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.692
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.422
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