Octanal, 7-hydroxy-3,7-dimethyl-, reaction products with 1H-indole
| Common Name: |
Octanal, 7-hydroxy-3,7-dimethyl-, reaction products with 1H-indole |
| IUPAC Name: |
7-hydroxy-3,7-dimethyloctanal;1H-indole |
| Molecular Formula: |
C18H27NO2 |
| SMILES: |
CC(CCCC(C)(C)O)CC=O.C1=CC=C2C(=C1)C=CN2 |
| Inchi: |
1S/C10H20O2.C8H7N/c1-9(6-8-11)5-4-7-10(2,3)12;1-2-4-8-7(3-1)5-6-9-8/h8-9,12H,4-7H2,1-3H3;1-6,9H |
| Inchi Key: |
NSBPKSMZAAJTFE-UHFFFAOYSA-N |
| Cas No: |
68908-82-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
289.41 |
| Mass (g/mol) |
289.204 |
| Molar Refractivity |
89.88 |
| Net Charge |
|
| HBD |
2 |
| HBA |
2 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
53.09 |
| Hetero Atoms |
|
| Heavy Atoms |
21 |
| Aromatic Heavy Atoms |
9 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
251.60 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00318 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
|
| iLOGP |
2.64 |
| XLOGP3 |
3.69 |
| WLOGP |
4.32 |
| MLOGP |
2.39 |
| ESOL Log S |
-3.88 |
| ESOL Solubility (mg/ml) |
0.038 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.50 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.13 |
| Silicos-IT Solubility (mg/ml) |
2.16 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.45 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.905 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.69 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
