Heptanal, cyclic acetal with 1,2,3-propanetriol
| Common Name: |
Heptanal, cyclic acetal with 1,2,3-propanetriol |
| IUPAC Name: |
1-heptoxy-3-hydroxypropan-2-one |
| Molecular Formula: |
C10H20O3 |
| SMILES: |
CCCCCCCOCC(=O)CO |
| Inchi: |
1S/C10H20O3/c1-2-3-4-5-6-7-13-9-10(12)8-11/h11H,2-9H2,1H3 |
| Inchi Key: |
RTVRNOZYRASYKB-UHFFFAOYSA-N |
| Cas No: |
72854-42-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
188.26 |
| Mass (g/mol) |
188.141 |
| Molar Refractivity |
52.63 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
9 |
| Rings |
|
| TPSA |
46.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
297.00 to 298.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000137 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.90 |
| LogP |
1.535 |
| iLOGP |
2.06 |
| XLOGP3 |
2.05 |
| WLOGP |
1.53 |
| MLOGP |
0.89 |
| ESOL Log S |
-1.70 |
| ESOL Solubility (mg/ml) |
3.72 |
| ESOL Solubility (mol/l) |
0.02 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.66 |
| Ali Solubility (mg/ml) |
0.42 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.62 |
| Silicos-IT Solubility (mg/ml) |
0.45 |
| 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) |
-5.99 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.585 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.665 |
| 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 |
