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CAS No. : | 556813-39-9 | MDL No. : | MFCD24369684 |
Formula : | C20H17Cl2N9O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NDFXSHIIGXVOKT-UHFFFAOYSA-N |
M.W : | 486.31 | Pubchem ID : | 9957049 |
Synonyms : |
CT 98024
|
Chemical Name : | N2-(2-((4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)-5-nitropyridine-2,6-diamine |
Num. heavy atoms : | 33 |
Num. arom. heavy atoms : | 23 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 129.03 |
TPSA : | 163.25 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.27 cm/s |
Log Po/w (iLOGP) : | 2.07 |
Log Po/w (XLOGP3) : | 4.22 |
Log Po/w (WLOGP) : | 3.88 |
Log Po/w (MLOGP) : | 1.08 |
Log Po/w (SILICOS-IT) : | 1.48 |
Consensus Log Po/w : | 2.54 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.5 |
Solubility : | 0.00153 mg/ml ; 0.00000315 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -7.36 |
Solubility : | 0.0000213 mg/ml ; 0.0000000438 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -8.67 |
Solubility : | 0.00000103 mg/ml ; 0.0000000021 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.52 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H317-H319 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
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