(E)-3-[(2R,3S)-3-Pentyloxiran-2-yl]prop-2-enal
| Common Name: |
(E)-3-[(2R,3S)-3-Pentyloxiran-2-yl]prop-2-enal |
| IUPAC Name: |
3-heptyloxirene-2-carbaldehyde |
| Molecular Formula: |
C10H16O2 |
| SMILES: |
CCCCCCCC1=C(O1)C=O |
| Inchi: |
1S/C10H16O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h8H,2-7H2,1H3 |
| Inchi Key: |
IBBWJASSELUBIK-UHFFFAOYSA-N |
| Cas No: |
134454-31-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
168.23 |
| Mass (g/mol) |
168.115 |
| Molar Refractivity |
48.88 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
7 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
92.00 @ 5.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.006 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.70 |
| LogP |
2.788 |
| iLOGP |
2.67 |
| XLOGP3 |
3.11 |
| WLOGP |
2.79 |
| MLOGP |
1.27 |
| ESOL Log S |
-2.38 |
| ESOL Solubility (mg/ml) |
0.701 |
| ESOL Solubility (mol/l) |
0.004 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.33 |
| Ali Solubility (mg/ml) |
0.08 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.90 |
| Silicos-IT Solubility (mg/ml) |
0.21 |
| 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 |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.132 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.892 |
| 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 |
