2-[N-[(3,5-Difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid
| Common Name: |
2-[N-[(3,5-Difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid |
| IUPAC Name: |
2-[N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid |
| Molecular Formula: |
C15H12F2N4O3 |
| SMILES: |
CC(=NNC(=O)NC1=CC(=CC(=C1)F)F)C2=C(C=CC=N2)C(=O)O |
| Inchi: |
1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24) |
| Inchi Key: |
IRJQWZWMQCVOLA-UHFFFAOYSA-N |
| Cas No: |
109293-97-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
334.28 |
| Mass (g/mol) |
334.088 |
| Molar Refractivity |
81.59 |
| Net Charge |
|
| HBD |
3 |
| HBA |
7 |
| Rt Bonds |
6 |
| Rings |
2 |
| TPSA |
103.68 |
| Hetero Atoms |
9 |
| Heavy Atoms |
24 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
135.5 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.07 |
| LogP |
2.604 |
| iLOGP |
2.01 |
| XLOGP3 |
1.77 |
| WLOGP |
3.25 |
| MLOGP |
0.93 |
| ESOL Log S |
-3.00 |
| ESOL Solubility (mg/ml) |
0.333 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.57 |
| Ali Solubility (mg/ml) |
0.09 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.98 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.08 |
| Bioavailability Score |
0.56 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.013 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.049 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
