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CAS No. : | 183204-72-0 | MDL No. : | |
Formula : | C9H12Cl2N4O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KGHYQYACJRXCAT-UHFFFAOYSA-N |
M.W : | 279.12 | Pubchem ID : | 9903778 |
Synonyms : |
Tipiracil HCl;MA-1 hydrochloride;TPI;Tipiracil (hydrochloride)
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.44 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 72.14 |
TPSA : | 92.81 Ų |
GI absorption : | High |
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) : | -7.92 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.12 |
Log Po/w (WLOGP) : | 0.56 |
Log Po/w (MLOGP) : | 0.54 |
Log Po/w (SILICOS-IT) : | 2.31 |
Consensus Log Po/w : | 0.71 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.78 |
Solubility : | 4.68 mg/ml ; 0.0168 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.62 |
Solubility : | 6.62 mg/ml ; 0.0237 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.97 |
Solubility : | 0.297 mg/ml ; 0.00106 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.4 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
A532974[ 183204-74-2 ]
5-Chloro-6-((2-iminopyrrolidin-1-yl)methyl)pyrimidine-2,4(1H,3H)-dione
Reason: Free-salt