Cytosine-beta-D-arabinofuranoside
| Common Name: |
Cytosine-beta-D-arabinofuranoside |
| IUPAC Name: |
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one |
| Molecular Formula: |
C9H13N3O5 |
| SMILES: |
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O |
| Inchi: |
1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) |
| Inchi Key: |
UHDGCWIWMRVCDJ-UHFFFAOYSA-N |
| Cas No: |
7428-39-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
243.22 |
| Mass (g/mol) |
243.086 |
| Molar Refractivity |
55.85 |
| Net Charge |
|
| HBD |
4 |
| HBA |
6 |
| Rt Bonds |
2 |
| Rings |
2 |
| TPSA |
130.83 |
| Hetero Atoms |
8 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
212.5 |
| Boiling Point (°C@760.00mm Hg) |
545.68 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.56 |
| LogP |
-2.563 |
| iLOGP |
0.32 |
| XLOGP3 |
-2.13 |
| WLOGP |
-2.88 |
| MLOGP |
-2.29 |
| ESOL Log S |
-0.14 |
| ESOL Solubility (mg/ml) |
178 |
| ESOL Solubility (mol/l) |
0.732 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.09 |
| Ali Solubility (mg/ml) |
198 |
| Ali Solubility (mol/l) |
0.82 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
1.01 |
| Silicos-IT Solubility (mg/ml) |
2490 |
| Silicos-IT Solubility (mol/l) |
10.2 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-9.30 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.351 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.326 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Danger |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
