Butanoic acid, 2-butoxy-1-methyl-2-oxoethyl ester
| Strength: |
medium |
| Evidences: |
|
19261596
Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.
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|
25977809
Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.
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| Common Name: |
Butanoic acid, 2-butoxy-1-methyl-2-oxoethyl ester |
| IUPAC Name: |
(1-butoxy-1-oxopropan-2-yl) butanoate |
| Molecular Formula: |
C6H10O2 |
| SMILES: |
CCCCOC(=O)C(C)OC(=O)CCC |
| Inchi: |
1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3 |
| Inchi Key: |
NORZZKKLCYMBBF-UHFFFAOYSA-N |
| Cas No: |
7492-70-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
114.14 |
| Mass (g/mol) |
216.136 |
| Molar Refractivity |
31.36 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
34.14 |
| Hetero Atoms |
4 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
254.00 to 256.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.006 |
| Vapor Density (Air =1) |
7.4 |
| Fraction Csp3 |
0.67 |
| LogP |
2.062 |
| iLOGP |
1.11 |
| XLOGP3 |
0.64 |
| WLOGP |
0.80 |
| MLOGP |
0.35 |
| ESOL Log S |
-0.82 |
| ESOL Solubility (mg/ml) |
17.3 |
| ESOL Solubility (mol/l) |
0.152 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.93 |
| Ali Solubility (mg/ml) |
13.3 |
| Ali Solubility (mol/l) |
0.12 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.93 |
| Silicos-IT Solubility (mg/ml) |
13.4 |
| Silicos-IT Solubility (mol/l) |
0.12 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.54 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.733 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.661 |
| 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 |
