3-Isopropenylpentanedioic acid
| Common Name: |
3-Isopropenylpentanedioic acid |
| IUPAC Name: |
3-prop-1-en-2-ylpentanedioic acid |
| Molecular Formula: |
C8H12O4 |
| SMILES: |
CC(=C)C(CC(=O)O)CC(=O)O |
| Inchi: |
1S/C8H12O4/c1-5(2)6(3-7(9)10)4-8(11)12/h6H,1,3-4H2,2H3,(H,9,10)(H,11,12) |
| Inchi Key: |
PULOWZXUQOLRBK-UHFFFAOYSA-N |
| Cas No: |
6839-75-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
172.18 |
| Mass (g/mol) |
172.074 |
| Molar Refractivity |
43.64 |
| Net Charge |
-2 |
| HBD |
2 |
| HBA |
4 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
74.60 |
| Hetero Atoms |
4 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
110 |
| Boiling Point (°C@760.00mm Hg) |
297.00 to 299.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
1.128 |
| iLOGP |
0.99 |
| XLOGP3 |
0.74 |
| WLOGP |
1.13 |
| MLOGP |
0.84 |
| ESOL Log S |
-1.04 |
| ESOL Solubility (mg/ml) |
15.6 |
| ESOL Solubility (mol/l) |
0.09 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.89 |
| Ali Solubility (mg/ml) |
2.24 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.32 |
| Silicos-IT Solubility (mg/ml) |
83.4 |
| Silicos-IT Solubility (mol/l) |
0.48 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.82 |
| Bioavailability Score |
0.85 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.39 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.3 |
| 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 |
