2-Methyl-5,7-dihydrofuro[3,4-d]pyrimidine
| Common Name: |
2-Methyl-5,7-dihydrofuro[3,4-d]pyrimidine |
| IUPAC Name: |
2-methyl-5,7-dihydrofuro[3,4-d]pyrimidine |
| Molecular Formula: |
C8H10N2O |
| SMILES: |
CC1=NC=C2COCC2=N1 |
| Inchi: |
1S/C7H8N2O/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3 |
| Inchi Key: |
GGERCBXPDBFBKZ-UHFFFAOYSA-N |
| Cas No: |
36267-74-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
150.18 |
| Mass (g/mol) |
136.064 |
| Molar Refractivity |
40.71 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
35.01 |
| Hetero Atoms |
3 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
0.815 |
| iLOGP |
2.03 |
| XLOGP3 |
0.26 |
| WLOGP |
0.90 |
| MLOGP |
0.08 |
| ESOL Log S |
-1.34 |
| ESOL Solubility (mg/ml) |
6.89 |
| ESOL Solubility (mol/l) |
0.046 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.56 |
| Ali Solubility (mg/ml) |
41.7 |
| Ali Solubility (mol/l) |
0.28 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.47 |
| Silicos-IT Solubility (mg/ml) |
0.51 |
| 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) |
-7.03 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.278 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.326 |
| 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 |
