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CAS No. : | 149394-66-1 | MDL No. : | MFCD16556167 |
Formula : | C8H18N3O8P | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FPKARFMSZDBYQF-ILKKLZGPSA-N |
M.W : | 315.22 | Pubchem ID : | 60933 |
Synonyms : |
(S)-HPMPC dihydrate;GS 0504 dihydrate;Cidofovir hydrate;HPMPC dihydrate
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 9.0 |
Num. H-bond donors : | 6.0 |
Molar Refractivity : | 67.91 |
TPSA : | 176.17 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -11.46 cm/s |
Log Po/w (iLOGP) : | -1.89 |
Log Po/w (XLOGP3) : | -4.56 |
Log Po/w (WLOGP) : | -1.78 |
Log Po/w (MLOGP) : | -3.79 |
Log Po/w (SILICOS-IT) : | -2.41 |
Consensus Log Po/w : | -2.88 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.11 |
Log S (ESOL) : | 1.25 |
Solubility : | 5640.0 mg/ml ; 17.9 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 1.48 |
Solubility : | 9540.0 mg/ml ; 30.3 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 0.33 |
Solubility : | 674.0 mg/ml ; 2.14 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.62 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H317-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
A370831[ 113852-37-2 ]
(S)-(((1-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl)oxy)methyl)phosphonic acid
Reason: Free-Hydrate