2,7-Dimethyloct-5-en-4-one
| Common Name: |
2,7-Dimethyloct-5-en-4-one |
| IUPAC Name: |
(E)-2,7-dimethyloct-5-en-4-one |
| Molecular Formula: |
C15H24O |
| SMILES: |
CC(C)CC(=O)C=CC(C)C |
| Inchi: |
1S/C10H18O/c1-8(2)5-6-10(11)7-9(3)4/h5-6,8-9H,7H2,1-4H3/b6-5+ |
| Inchi Key: |
CZOUKEVZSCNCAE-AATRIKPKSA-N |
| Cas No: |
68419-46-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
220.35 |
| Mass (g/mol) |
154.136 |
| Molar Refractivity |
68.27 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
|
| TPSA |
12.53 |
| Hetero Atoms |
1 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
209.00 to 210.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.19 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.87 |
| LogP |
2.814 |
| iLOGP |
3.15 |
| XLOGP3 |
3.56 |
| WLOGP |
3.94 |
| MLOGP |
3.67 |
| ESOL Log S |
-3.45 |
| ESOL Solubility (mg/ml) |
0.078 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.51 |
| Ali Solubility (mg/ml) |
0.07 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.51 |
| Silicos-IT Solubility (mg/ml) |
0.07 |
| 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) |
-5.12 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.585 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.884 |
| 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 |
0 |
