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[ CAS No. 916737-77-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 916737-77-4
Chemical Structure| 916737-77-4
Structure of 916737-77-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 916737-77-4 ]

CAS No. :916737-77-4 MDL No. :MFCD15142726
Formula : C6H7BrN2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :VGGUXXXEJBQZHL-UHFFFAOYSA-N
M.W : 203.04 Pubchem ID :57562906
Synonyms :

Calculated chemistry of [ 916737-77-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.83
TPSA : 48.14 ?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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 0.72
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.769 mg/ml ; 0.00379 mol/l
Class : Soluble
Log S (Ali) : -2.12
Solubility : 1.54 mg/ml ; 0.00761 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.453 mg/ml ; 0.00223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 916737-77-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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