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[ CAS No. 15862-33-6 ] {[proInfo.proName]}

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Chemical Structure| 15862-33-6
Chemical Structure| 15862-33-6
Structure of 15862-33-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 15862-33-6 ]

CAS No. :15862-33-6 MDL No. :MFCD03840431
Formula : C5H3BrN2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KWSOHRDMTWDAOI-UHFFFAOYSA-N
M.W : 218.99 Pubchem ID :613279
Synonyms :

Calculated chemistry of [ 15862-33-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.78
TPSA : 78.94 ?2

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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : -0.11
Log Po/w (SILICOS-IT) : -0.5
Consensus Log Po/w : 0.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.901 mg/ml ; 0.00411 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.538 mg/ml ; 0.00246 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.69
Solubility : 4.47 mg/ml ; 0.0204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 15862-33-6 ]

Signal Word:Warning Class:
Precautionary Statements:P411+P235-P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:
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