3-Pentanone, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, reaction products with 2-propyn-1-ol
| Common Name: |
3-Pentanone, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, reaction products with 2-propyn-1-ol |
| IUPAC Name: |
prop-2-yn-1-ol;1-(2,6,6-trimethylcyclohex-2-en-1-yl)pentan-3-one |
| Molecular Formula: |
C17H28O2 |
| SMILES: |
CCC(=O)CCC1C(=CCCC1(C)C)C.C#CCO |
| Inchi: |
1S/C14H24O.C3H4O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4;1-2-3-4/h7,13H,5-6,8-10H2,1-4H3;1,4H,3H2 |
| Inchi Key: |
BKHCAESJENSNLE-UHFFFAOYSA-N |
| Cas No: |
68611-23-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
264.40 |
| Mass (g/mol) |
264.209 |
| Molar Refractivity |
82.62 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
3 |
| TPSA |
37.30 |
| Hetero Atoms |
1 |
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
273.00 to 274.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.005 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.71 |
| LogP |
4.656 |
| iLOGP |
3.38 |
| XLOGP3 |
2.96 |
| WLOGP |
3.82 |
| MLOGP |
3.03 |
| ESOL Log S |
-3.08 |
| ESOL Solubility (mg/ml) |
0.22 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.41 |
| Ali Solubility (mg/ml) |
0.1 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.77 |
| Silicos-IT Solubility (mg/ml) |
0.04 |
| 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) |
-5.81 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.937 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.741 |
| 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 |
