2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-
Common Name: | 2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]- |
IUPAC Name: | 3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one |
Molecular Formula: | C8H7N3O5 |
SMILES: | C1COC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-] |
Inchi: | 1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2 |
Inchi Key: | PLHJDBGFXBMTGZ-UHFFFAOYSA-N |
Cas No: | 67-45-8 |
Name | Value |
Lipinski Violations | 0 |
Ghose Violations | 0 |
Veber Violations | 0 |
Egan Violations | 0 |
Muegge Violations | 0 |
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Name | Value |
Molecular Weight (g/mol) | 225.16 |
Mass (g/mol) | 225.039 |
Molar Refractivity | 56.97 |
Net Charge | |
HBD | |
HBA | 6 |
Rt Bonds | 3 |
Rings | 2 |
TPSA | 100.86 |
Hetero Atoms | 8 |
Heavy Atoms | 16 |
Aromatic Heavy Atoms | 5 |
Melting Point (°C) | 255 |
Boiling Point (°C@760.00mm Hg) | |
Vapor Pressure (mmHg@25.00 °C) | |
Vapor Density (Air =1) | |
Fraction Csp3 | 0.25 |
LogP | 0.974 |
iLOGP | 1.45 |
XLOGP3 | -0.05 |
WLOGP | 0.59 |
MLOGP | -0.23 |
ESOL Log S | -1.24 |
ESOL Solubility (mg/ml) | 13 |
ESOL Solubility (mol/l) | 0.058 |
ESOL Class: esol_class | Very soluble |
Ali Log S | -1.62 |
Ali Solubility (mg/ml) | 5.43 |
Ali Solubility (mol/l) | 0.02 |
Ali Class | Very soluble |
Silicos-IT LogSw | -0.89 |
Silicos-IT Solubility (mg/ml) | 29.1 |
Silicos-IT Solubility (mol/l) | 0.13 |
Silicos-IT Class | Soluble |
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Name | Value |
GI Absorption | High |
BBB Permeable | 0 |
PgP Substrate | 0 |
Log Kp (cm/s) | -7.71 |
Bioavailability Score | 0.55 |
Caco2 | 1 |
Human Intestinal Absorption | 1 |
Plasm Protein Binding | 0.708 |
CYP1A2 Inhibitor | 0 |
CYP2C19 Inhibitor | 0 |
CYP2C9 Inhibitor | 0 |
CYP2D6 inhibitor | 0 |
CYP3A4 inhibitor | 0 |
Ames mutagenesis | 1 |
Acute Oral Toxicity | 1.918 |
Carcinogenicity (Binary) | 0 |
Carcinogenicity (Trinary) | Danger |
Eye Irritation | 0 |
Hepatotoxicity | 1 |
Androgen Receptor Binding | 0 |
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 |
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