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Bitoscanate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Bitoscanate
IUPAC Name: 1,4-diisothiocyanatobenzene
Molecular Formula: C8H4N2S2
SMILES: C1=CC(=CC=C1N=C=S)N=C=S
Inchi: 1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
Inchi Key: OMWQUXGVXQELIX-UHFFFAOYSA-N
Cas No: 4044-65-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 19958
Zinc: ZINC1035
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 192.26
Mass (g/mol) 191.982
Molar Refractivity 55.81
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 88.90
Hetero Atoms 4
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 132
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 3.155
iLOGP 2.55
XLOGP3 4.74
WLOGP 3.16
MLOGP 4.30
ESOL Log S -4.26
ESOL Solubility (mg/ml) 0.011
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.34
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -2.79
Silicos-IT Solubility (mg/ml) 0.31
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -4.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.757
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.89
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
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