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[ CAS No. 1388074-82-5 ] {[proInfo.proName]}

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Chemical Structure| 1388074-82-5
Chemical Structure| 1388074-82-5
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Product Details of [ 1388074-82-5 ]

CAS No. :1388074-82-5 MDL No. :MFCD22562161
Formula : C7H4BrFN2O Boiling Point : -
Linear Structure Formula :- InChI Key :LGZAKFPREYNCRC-UHFFFAOYSA-N
M.W : 231.02 Pubchem ID :133616134
Synonyms :

Calculated chemistry of [ 1388074-82-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.58
TPSA : 48.65 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) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.485 mg/ml ; 0.0021 mol/l
Class : Soluble
Log S (Ali) : -1.97
Solubility : 2.45 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0255 mg/ml ; 0.00011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 1388074-82-5 ]

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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