(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate
| Common Name: |
(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate |
| IUPAC Name: |
(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate |
| Molecular Formula: |
C11H12N2O2 |
| SMILES: |
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])[NH3+] |
| Inchi: |
1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 |
| Inchi Key: |
QIVBCDIJIAJPQS-VIFPVBQESA-N |
| Cas No: |
73-22-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
204.23 |
| Mass (g/mol) |
204.09 |
| Molar Refractivity |
56.67 |
| Net Charge |
|
| HBD |
2 |
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
2 |
| TPSA |
83.56 |
| Hetero Atoms |
4 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
9 |
| Melting Point (°C) |
284.00 to 287.00 |
| Boiling Point (°C@760.00mm Hg) |
447.00 to 450.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.18 |
| LogP |
1.122 |
| iLOGP |
1.03 |
| XLOGP3 |
-1.06 |
| WLOGP |
-0.93 |
| MLOGP |
-3.13 |
| ESOL Log S |
-0.68 |
| ESOL Solubility (mg/ml) |
42.2 |
| ESOL Solubility (mol/l) |
0.207 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.21 |
| Ali Solubility (mg/ml) |
127 |
| Ali Solubility (mol/l) |
0.62 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.76 |
| Silicos-IT Solubility (mg/ml) |
0.36 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-8.30 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
0.864 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.648 |
| 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 |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
