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Chinomethionat

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Chinomethionat
IUPAC Name: 6-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one
Molecular Formula: C10H6N2OS2
SMILES: CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3
Inchi: 1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3
Inchi Key: FBQQHUGEACOBDN-UHFFFAOYSA-N
Cas No: 2439-01--2

Functional Group

Drug Likeness

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

Cross References

PubChem: 17109
Zinc: ZINC1590887
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 234.30
Mass (g/mol) 233.992
Molar Refractivity 64.03
Net Charge
HBD
HBA 3
Rt Bonds 0
Rings 3
TPSA 99.33
Hetero Atoms 5
Heavy Atoms 15
Aromatic Heavy Atoms 13
Melting Point (°C) 170
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 2.575
iLOGP 2.05
XLOGP3 3.78
WLOGP 2.57
MLOGP 0.91
ESOL Log S -4.32
ESOL Solubility (mg/ml) 0.011
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.56
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.26
Silicos-IT Solubility (mg/ml) 0.01
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) -5.05
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.088
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.746
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
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