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[ CAS No. 944547-46-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 944547-46-0
Chemical Structure| 944547-46-0
Structure of 944547-46-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 944547-46-0 ]

CAS No. :944547-46-0 MDL No. :MFCD03409284
Formula : C24H17ClF2N6O4 Boiling Point : -
Linear Structure Formula :- InChI Key :YPPNLSKYXDXQGD-UHFFFAOYSA-N
M.W : 526.88 Pubchem ID :1045147
Synonyms :

Calculated chemistry of [ 944547-46-0 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 25
Fraction Csp3 : 0.12
Num. rotatable bonds : 9
Num. H-bond acceptors : 9.0
Num. H-bond donors : 1.0
Molar Refractivity : 127.86
TPSA : 116.55 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.83
Log Po/w (XLOGP3) : 4.5
Log Po/w (WLOGP) : 5.43
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 3.85

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.85
Solubility : 0.000748 mg/ml ; 0.00000142 mol/l
Class : Moderately soluble
Log S (Ali) : -6.67
Solubility : 0.000113 mg/ml ; 0.000000215 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.99
Solubility : 0.00000544 mg/ml ; 0.0000000103 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.74

Safety of [ 944547-46-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338-P302+P352 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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