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

Benzothiazole

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

General Information

Common Name: Benzothiazole
IUPAC Name: 1,3-benzothiazole
Molecular Formula: C7H5NS
SMILES: C1=CC=C2C(=C1)N=CS2
Inchi: 1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
Inchi Key: IOJUPLGTWVMSFF-UHFFFAOYSA-N
Cas No: 95-16-9

Functional Group

Thiazoles

Drug Likeness

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

Cross References

PubChem: 7222
Zinc: ZINC19726
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 135.19
Mass (g/mol) 135.014
Molar Refractivity 39.62
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 2
TPSA 41.13
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 9
Melting Point (°C) 2
Boiling Point (°C@760.00mm Hg) 231.00 to 233.00
Vapor Pressure (mmHg@25.00 °C) 0.014
Vapor Density (Air =1) 4.66
Fraction Csp3 0.00
LogP 2.296
iLOGP 1.81
XLOGP3 2.01
WLOGP 2.30
MLOGP 1.50
ESOL Log S -2.68
ESOL Solubility (mg/ml) 0.28
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.50
Ali Solubility (mg/ml) 0.43
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.94
Silicos-IT Solubility (mg/ml) 0.16
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) -5.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.837
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.317
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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