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[ CAS No. 1437794-62-1 ] {[proInfo.proName]}

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Chemical Structure| 1437794-62-1
Chemical Structure| 1437794-62-1
Structure of 1437794-62-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1437794-62-1 ]

CAS No. :1437794-62-1 MDL No. :MFCD24448782
Formula : C8H10BrF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :PYBOTXOBVPLDJS-UHFFFAOYSA-N
M.W : 271.08 Pubchem ID :72698458
Synonyms :

Calculated chemistry of [ 1437794-62-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.62
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.61
TPSA : 17.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 4.47
Log Po/w (MLOGP) : 2.86
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 3.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.0771 mg/ml ; 0.000284 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.191 mg/ml ; 0.000704 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.114 mg/ml ; 0.000421 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.99

Safety of [ 1437794-62-1 ]

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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