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Thioquinox

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Thioquinox
IUPAC Name: [1,3]dithiolo[4,5-b]quinoxaline-2-thione
Molecular Formula: C9H4N2S3
SMILES: C1=CC=C2C(=C1)N=C3C(=N2)SC(=S)S3
Inchi: 1S/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H
Inchi Key: ILERPRJWJPJZDN-UHFFFAOYSA-N
Cas No: 93-75-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 7159
Zinc: ZINC2041188
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 236.34
Mass (g/mol) 235.954
Molar Refractivity 63.63
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 3
TPSA 114.35
Hetero Atoms 5
Heavy Atoms 14
Aromatic Heavy Atoms 13
Melting Point (°C) 180
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 3.635
iLOGP 2.10
XLOGP3 4.02
WLOGP 3.64
MLOGP 1.49
ESOL Log S -4.53
ESOL Solubility (mg/ml) 0.007
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.12
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -4.08
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -4.89
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.735
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.243
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0