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Propoxycarbazone-sodium

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Propoxycarbazone-sodium
IUPAC Name: sodium;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide
Molecular Formula: C15H17N4NaO7S
SMILES: CCCOC1=NN(C(=O)N1C)C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C(=O)OC.[Na+]
Inchi: 1S/C15H18N4O7S.Na/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3;/h5-8H,4,9H2,1-3H3,(H,17,21);/q;+1/p-1
Inchi Key: JRQGDDUXDKCWRF-UHFFFAOYSA-M
Cas No: 181274-15-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 12056759
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 420.37
Mass (g/mol) 420.072
Molar Refractivity 92.96
Net Charge
HBD
HBA 9
Rt Bonds 9
Rings
TPSA 134.94
Hetero Atoms
Heavy Atoms 28
Aromatic Heavy Atoms 11
Melting Point (°C) 230-240 (decomposes)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP
iLOGP -11.20
XLOGP3 2.00
WLOGP 1.97
MLOGP 1.82
ESOL Log S -3.40
ESOL Solubility (mg/ml) 0.166
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.46
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.89
Silicos-IT Solubility (mg/ml) 0.55
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -7.44
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.784
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.814
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
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