1(3H)-Isobenzofuranone, 3-propylidene-
| Strength: |
high |
| Threshold: |
https://pubchem.ncbi.nlm.nih.gov/compound/28500 |
| Common Name: |
1(3H)-Isobenzofuranone, 3-propylidene- |
| IUPAC Name: |
3-propylidene-2-benzofuran-1-one |
| Molecular Formula: |
C9H14N2 |
| SMILES: |
CCC=C1C2=CC=CC=C2C(=O)O1 |
| Inchi: |
1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3 |
| Inchi Key: |
NGSZDVVHIGAMOJ-UHFFFAOYSA-N |
| Cas No: |
17369-59-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
150.22 |
| Mass (g/mol) |
174.068 |
| Molar Refractivity |
46.54 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
25.78 |
| Hetero Atoms |
2 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
5.00 |
| Boiling Point (°C@760.00mm Hg) |
273.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
6 |
| Fraction Csp3 |
0.56 |
| LogP |
2.608 |
| iLOGP |
2.22 |
| XLOGP3 |
1.95 |
| WLOGP |
1.91 |
| MLOGP |
0.87 |
| ESOL Log S |
-2.27 |
| ESOL Solubility (mg/ml) |
0.804 |
| ESOL Solubility (mol/l) |
0.005 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.12 |
| Ali Solubility (mg/ml) |
1.15 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.60 |
| 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) |
-5.83 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.905 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.676 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| 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 |
