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[ CAS No. 1702259-66-2 ] {[proInfo.proName]}

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Chemical Structure| 1702259-66-2
Chemical Structure| 1702259-66-2
Structure of 1702259-66-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1702259-66-2 ]

CAS No. :1702259-66-2 MDL No. :MFCD30377210
Formula : C29H34Cl2N8O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :MBWRLLRCTIYXDW-UHFFFAOYSA-N
M.W : 629.54 Pubchem ID :118029202
Synonyms :
H3 Biomedicine
Chemical Name :N-(2-((6-(3-(2,6-Dichloro-3,5-dimethoxyphenyl)-1-methylureido)pyrimidin-4-yl)amino)-5-(4-ethylpiperazin-1-yl)phenyl)acrylamide

Calculated chemistry of [ 1702259-66-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 43
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.31
Num. rotatable bonds : 13
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 177.92
TPSA : 124.19 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.16
Log Po/w (XLOGP3) : 4.42
Log Po/w (WLOGP) : 4.34
Log Po/w (MLOGP) : 2.77
Log Po/w (SILICOS-IT) : 2.93
Consensus Log Po/w : 3.72

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -5.98
Solubility : 0.00066 mg/ml ; 0.00000105 mol/l
Class : Moderately soluble
Log S (Ali) : -6.75
Solubility : 0.000113 mg/ml ; 0.00000018 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.63
Solubility : 0.00000148 mg/ml ; 0.0000000024 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.58

Safety of [ 1702259-66-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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