5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-
| Common Name: |
5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl- |
| IUPAC Name: |
6,10,14-trimethylpentadeca-5,9,13-trien-2-one |
| Molecular Formula: |
C18H30O |
| SMILES: |
CC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C |
| Inchi: |
1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3 |
| Inchi Key: |
LTUMRKDLVGQMJU-UHFFFAOYSA-N |
| Cas No: |
762-29-8 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
262.43 |
| Mass (g/mol) |
262.23 |
| Molar Refractivity |
87.42 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
9 |
| Rings |
|
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
302.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000009 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.61 |
| LogP |
5.775 |
| iLOGP |
3.67 |
| XLOGP3 |
5.56 |
| WLOGP |
5.77 |
| MLOGP |
4.50 |
| ESOL Log S |
-4.38 |
| ESOL Solubility (mg/ml) |
0.011 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.68 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.47 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| 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) |
-3.95 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.461 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.945 |
| 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 |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
