Glyphosate-isopropylammonium
| Common Name: |
Glyphosate-isopropylammonium |
| IUPAC Name: |
2-(phosphonomethylamino)acetic acid;propan-2-amine |
| Molecular Formula: |
C3H8NO5P |
| SMILES: |
CC(C)N.C(C(=O)O)NCP(=O)(O)O |
| Inchi: |
1S/C3H8NO5P.C3H9N/c5-3(6)1-4-2-10(7,8)9;1-3(2)4/h4H,1-2H2,(H,5,6)(H2,7,8,9);3H,4H2,1-2H3 |
| Inchi Key: |
ZEKANFGSDXODPD-UHFFFAOYSA-N |
| Cas No: |
38641-94-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
228.18 |
| Mass (g/mol) |
228.088 |
| Molar Refractivity |
51.34 |
| Net Charge |
-2 |
| HBD |
5 |
| HBA |
7 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
142.69 |
| Hetero Atoms |
7 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
1.58X10-8 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.83 |
| LogP |
-1.204 |
| iLOGP |
0.08 |
| XLOGP3 |
-5.59 |
| WLOGP |
-0.85 |
| MLOGP |
-4.00 |
| ESOL Log S |
2.53 |
| ESOL Solubility (mg/ml) |
77500 |
| ESOL Solubility (mol/l) |
340 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
3.25 |
| Ali Solubility (mg/ml) |
409000 |
| Ali Solubility (mol/l) |
1790 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
1.02 |
| Silicos-IT Solubility (mg/ml) |
2410 |
| Silicos-IT Solubility (mol/l) |
10.5 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-11.66 |
| Bioavailability Score |
0.56 |
| Caco2 |
0 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
0.5 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.373 |
| 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 |
