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[ CAS No. 2682114-54-9 ] {[proInfo.proName]}

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Chemical Structure| 2682114-54-9
Chemical Structure| 2682114-54-9
Structure of 2682114-54-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2682114-54-9 ]

CAS No. :2682114-54-9 MDL No. :MFCD32858307
Formula : C25H20FN7O Boiling Point : -
Linear Structure Formula :- InChI Key :CGDYRZUPKPBLND-UHFFFAOYSA-N
M.W : 453.47 Pubchem ID :154573766
Synonyms :

Calculated chemistry of [ 2682114-54-9 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 27
Fraction Csp3 : 0.04
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 130.24
TPSA : 96.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.13
Log Po/w (XLOGP3) : 4.02
Log Po/w (WLOGP) : 5.6
Log Po/w (MLOGP) : 3.48
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 3.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.31
Solubility : 0.00222 mg/ml ; 0.0000049 mol/l
Class : Moderately soluble
Log S (Ali) : -5.75
Solubility : 0.000798 mg/ml ; 0.00000176 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -9.53
Solubility : 0.000000133 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.35

Safety of [ 2682114-54-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:
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