(E)-3-Hydroxypent-3-en-2-one
| Common Name: |
(E)-3-Hydroxypent-3-en-2-one |
| IUPAC Name: |
(E)-3-hydroxypent-3-en-2-one |
| Molecular Formula: |
C23H48 |
| SMILES: |
CC=C(C(=O)C)O |
| Inchi: |
1S/C5H8O2/c1-3-5(7)4(2)6/h3,7H,1-2H3/b5-3+ |
| Inchi Key: |
QDOXLWZSJKZZTE-HWKANZROSA-N |
| Cas No: |
52704-36-6 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
2 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
3 |
| Name |
Value |
| Molecular Weight (g/mol) |
324.63 |
| Mass (g/mol) |
100.052 |
| Molar Refractivity |
112.67 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
19 |
| Rings |
|
| TPSA |
0.00 |
| Hetero Atoms |
2 |
| Heavy Atoms |
23 |
| 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 |
1.00 |
| LogP |
1.037 |
| iLOGP |
6.24 |
| XLOGP3 |
12.38 |
| WLOGP |
9.07 |
| MLOGP |
8.03 |
| ESOL Log S |
-8.40 |
| ESOL Solubility (mg/ml) |
0 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Poorly soluble |
| Ali Log S |
-12.40 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Insoluble |
| Silicos-IT LogSw |
-8.76 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
0.51 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.506 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.87 |
| 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 |
