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[ CAS No. 1253924-71-8 ] {[proInfo.proName]}

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Chemical Structure| 1253924-71-8
Chemical Structure| 1253924-71-8
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Product Details of [ 1253924-71-8 ]

CAS No. :1253924-71-8 MDL No. :MFCD22375530
Formula : C14H14F3N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SWHIVSUFNKSRKF-UHFFFAOYSA-N
M.W : 313.28 Pubchem ID :70828772
Synonyms :

Calculated chemistry of [ 1253924-71-8 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 83.39
TPSA : 62.72 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 3.02
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.299 mg/ml ; 0.000953 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.392 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.96
Solubility : 0.00343 mg/ml ; 0.000011 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.2

Safety of [ 1253924-71-8 ]

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:
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