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[ CAS No. 14248-50-1 ] {[proInfo.proName]}

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Chemical Structure| 14248-50-1
Chemical Structure| 14248-50-1
Structure of 14248-50-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 14248-50-1 ]

CAS No. :14248-50-1 MDL No. :MFCD00234039
Formula : C5H4BrNO Boiling Point : -
Linear Structure Formula :C5H4(Br)NO InChI Key :ZRXLKDCFWJECNO-UHFFFAOYSA-N
M.W : 174.00 Pubchem ID :139708
Synonyms :

Calculated chemistry of [ 14248-50-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.3
TPSA : 25.46 ?2

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) : -7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : -0.38
Log Po/w (WLOGP) : 1.08
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.23
Solubility : 10.1 mg/ml ; 0.0583 mol/l
Class : Very soluble
Log S (Ali) : 0.31
Solubility : 354.0 mg/ml ; 2.03 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.48
Solubility : 5.81 mg/ml ; 0.0334 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 14248-50-1 ]

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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