1,2,3,4-Tetrahydroquinoline
| Common Name: |
1,2,3,4-Tetrahydroquinoline |
| IUPAC Name: |
1,2,3,4-tetrahydroquinoline |
| Molecular Formula: |
C9H11N |
| SMILES: |
C1CC2=CC=CC=C2NC1 |
| Inchi: |
1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2 |
| Inchi Key: |
LBUJPTNKIBCYBY-UHFFFAOYSA-N |
| Cas No: |
635-46-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
133.19 |
| Mass (g/mol) |
133.089 |
| Molar Refractivity |
46.34 |
| Net Charge |
|
| HBD |
1 |
| HBA |
0 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
12.03 |
| Hetero Atoms |
1 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
18.00 to 21.00 |
| Boiling Point (°C@760.00mm Hg) |
250.00 to 251.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.021 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
2.045 |
| iLOGP |
1.79 |
| XLOGP3 |
2.29 |
| WLOGP |
1.47 |
| MLOGP |
2.06 |
| ESOL Log S |
-2.55 |
| ESOL Solubility (mg/ml) |
0.373 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.18 |
| Ali Solubility (mg/ml) |
0.88 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.24 |
| Silicos-IT Solubility (mg/ml) |
0.08 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.49 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.733 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.928 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| 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 |
1 |
