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CAS No. : | 261506-45-0 | MDL No. : | MFCD28902495 |
Formula : | C8H14N5NaO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QLLUCCIBZOGWCG-UHFFFAOYSA-N |
M.W : | 283.22 | Pubchem ID : | 135742690 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 60.24 |
TPSA : | 140.34 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -9.81 cm/s |
Log Po/w (iLOGP) : | -13.9 |
Log Po/w (XLOGP3) : | -2.51 |
Log Po/w (WLOGP) : | -1.17 |
Log Po/w (MLOGP) : | -2.98 |
Log Po/w (SILICOS-IT) : | -0.57 |
Consensus Log Po/w : | -4.22 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.1 |
Solubility : | 224.0 mg/ml ; 0.792 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.11 |
Solubility : | 362.0 mg/ml ; 1.28 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -1.28 |
Solubility : | 15.0 mg/ml ; 0.0528 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.68 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
A2667411[ 59277-89-3 ]
2-Amino-9-((2-hydroxyethoxy)methyl)-1H-purin-6(9H)-one
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A118981[ 59277-89-3 ]
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