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[ CAS No. 1092683-57-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1092683-57-2
Chemical Structure| 1092683-57-2
Chemical Structure| 1092683-57-2
Structure of 1092683-57-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1092683-57-2 ]

CAS No. :1092683-57-2 MDL No. :MFCD00463984
Formula : C4H3BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QISOBCMNUJQOJU-UHFFFAOYSA-N
M.W : 190.98 Pubchem ID :1242246
Synonyms :

Calculated chemistry of [ 1092683-57-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.25
TPSA : 65.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.42
Log Po/w (XLOGP3) : 0.77
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : 0.06
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 0.65

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.85
Solubility : 2.67 mg/ml ; 0.014 mol/l
Class : Very soluble
Log S (Ali) : -1.74
Solubility : 3.51 mg/ml ; 0.0184 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.46
Solubility : 6.56 mg/ml ; 0.0344 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 1092683-57-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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