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[ CAS No. 2307249-33-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2307249-33-6
Chemical Structure| 2307249-33-6
Structure of 2307249-33-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2307249-33-6 ]

CAS No. :2307249-33-6 MDL No. :MFCD32067879
Formula : C25H28F3N7O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QXURFIGBRGWPQD-UHFFFAOYSA-N
M.W : 515.53 Pubchem ID :134128280
Synonyms :

Calculated chemistry of [ 2307249-33-6 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.44
Num. rotatable bonds : 6
Num. H-bond acceptors : 9.0
Num. H-bond donors : 1.0
Molar Refractivity : 143.29
TPSA : 100.71 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.94
Log Po/w (XLOGP3) : 3.28
Log Po/w (WLOGP) : 3.4
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.03
Solubility : 0.00485 mg/ml ; 0.0000094 mol/l
Class : Moderately soluble
Log S (Ali) : -5.07
Solubility : 0.00439 mg/ml ; 0.00000852 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.16
Solubility : 0.00036 mg/ml ; 0.000000698 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.54

Safety of [ 2307249-33-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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