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Fenaminosulf

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Fenaminosulf
IUPAC Name: sodium;N-[4-(dimethylamino)phenyl]iminosulfamate
Molecular Formula: C8H10N3NaO3S
SMILES: CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+]
Inchi: 1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1
Inchi Key: IWDQPCIQCXRBQP-UHFFFAOYSA-M
Cas No: 140-56-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 23668198
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 251.24
Mass (g/mol) 251.034
Molar Refractivity 54.91
Net Charge
HBD
HBA 5
Rt Bonds 3
Rings
TPSA 93.54
Hetero Atoms
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP
iLOGP -11.67
XLOGP3 1.34
WLOGP 2.38
MLOGP 1.10
ESOL Log S -2.32
ESOL Solubility (mg/ml) 1.2
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.91
Ali Solubility (mg/ml) 0.31
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.96
Silicos-IT Solubility (mg/ml) 2.74
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.88
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.77
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 4.25
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
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