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1-Phenylethanethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1-Phenylethanethiol
IUPAC Name: 1-phenylethanethiol
Molecular Formula: C8H10S
SMILES: CC(C1=CC=CC=C1)S
Inchi: 1S/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
Inchi Key: QZZBJCFNHPYNKO-UHFFFAOYSA-N
Cas No: 6263-65-6

Functional Group

Thiols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 141850
Zinc: ZINC4706573
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.23
Mass (g/mol) 138.05
Molar Refractivity 44.14
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings 1
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 199.00 
Vapor Pressure (mmHg@25.00 °C) 0.465
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 2.677
iLOGP 2.02
XLOGP3 2.39
WLOGP 2.35
MLOGP 2.94
ESOL Log S -2.63
ESOL Solubility (mg/ml) 0.324
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.85
Ali Solubility (mg/ml) 0.2
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.91
Silicos-IT Solubility (mg/ml) 0.17
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.45
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.859
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.464
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
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