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[ CAS No. 1047634-65-0 ] {[proInfo.proName]}

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Chemical Structure| 1047634-65-0
Chemical Structure| 1047634-65-0
Structure of 1047634-65-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1047634-65-0 ]

CAS No. :1047634-65-0 MDL No. :MFCD28144686
Formula : C18H16Cl2F2N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AXTAPYRUEKNRBA-JTQLQIEISA-N
M.W : 429.25 Pubchem ID :51042438
Synonyms :
GSK2141795;GSK795

Calculated chemistry of [ 1047634-65-0 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.22
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 100.93
TPSA : 86.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.11
Log Po/w (XLOGP3) : 3.44
Log Po/w (WLOGP) : 4.41
Log Po/w (MLOGP) : 2.64
Log Po/w (SILICOS-IT) : 4.26
Consensus Log Po/w : 3.57

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.63
Solubility : 0.0101 mg/ml ; 0.0000235 mol/l
Class : Moderately soluble
Log S (Ali) : -4.93
Solubility : 0.00506 mg/ml ; 0.0000118 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.23
Solubility : 0.0000252 mg/ml ; 0.0000000587 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.79

Safety of [ 1047634-65-0 ]

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:
Same Skeleton Products
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