4,6,10-Dodecatrien-3-one, 7,11-dimethyl-, reaction products with acetone, ionone fraction
| Common Name: |
4,6,10-Dodecatrien-3-one, 7,11-dimethyl-, reaction products with acetone, ionone fraction |
| IUPAC Name: |
(4E,6E)-7,11-dimethyldodeca-4,6,10-trien-3-one;propan-2-one;(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one |
| Molecular Formula: |
C30H48O3 |
| SMILES: |
CCC(=O)C=CC=C(C)CCC=C(C)C.CC1=CCCC(C1C=CC(=O)C)(C)C.CC(=O)C |
| Inchi: |
1S/C14H22O.C13H20O.C3H6O/c1-5-14(15)11-7-10-13(4)9-6-8-12(2)3;1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-3(2)4/h7-8,10-11H,5-6,9H2,1-4H3;6-8,12H,5,9H2,1-4H3;1-2H3/b11-7+,13-10+;8-7+; |
| Inchi Key: |
VGZYZFNYRFFDOK-ZCXXITTBSA-N |
| Cas No: |
96508-09-7 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
1 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
456.70 |
| Mass (g/mol) |
456.36 |
| Molar Refractivity |
146.41 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
8 |
| Rings |
|
| TPSA |
51.21 |
| Hetero Atoms |
|
| Heavy Atoms |
33 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.57 |
| LogP |
|
| iLOGP |
6.04 |
| XLOGP3 |
8.16 |
| WLOGP |
8.32 |
| MLOGP |
4.50 |
| ESOL Log S |
-7.28 |
| ESOL Solubility (mg/ml) |
0 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Poorly soluble |
| Ali Log S |
-9.09 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-2.87 |
| Silicos-IT Solubility (mg/ml) |
0.62 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-3.29 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.943 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.462 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
