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[ CAS No. 53242-19-6 ] {[proInfo.proName]}

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Chemical Structure| 53242-19-6
Chemical Structure| 53242-19-6
Structure of 53242-19-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 53242-19-6 ]

CAS No. :53242-19-6 MDL No. :MFCD11110698
Formula : C5H4Br2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :NAAJNKAJCAUMJS-UHFFFAOYSA-N
M.W : 251.91 Pubchem ID :44754894
Synonyms :

Calculated chemistry of [ 53242-19-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.04
TPSA : 38.91 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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.207 mg/ml ; 0.000821 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 1.18 mg/ml ; 0.00468 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.106 mg/ml ; 0.000422 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 53242-19-6 ]

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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