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[ CAS No. 748812-37-5 ] {[proInfo.proName]}

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Chemical Structure| 748812-37-5
Chemical Structure| 748812-37-5
Structure of 748812-37-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 748812-37-5 ]

CAS No. :748812-37-5 MDL No. :MFCD11848483
Formula : C5H4BrFN2 Boiling Point : -
Linear Structure Formula :- InChI Key :QLXASFJHUCKEHU-UHFFFAOYSA-N
M.W : 191.00 Pubchem ID :50851130
Synonyms :

Calculated chemistry of [ 748812-37-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.3
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 1.3
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 1.43
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.88 mg/ml ; 0.00461 mol/l
Class : Soluble
Log S (Ali) : -1.72
Solubility : 3.66 mg/ml ; 0.0192 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.8
Solubility : 0.303 mg/ml ; 0.00158 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 748812-37-5 ]

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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