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[ CAS No. 15862-50-7 ] {[proInfo.proName]}

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Chemical Structure| 15862-50-7
Chemical Structure| 15862-50-7
Structure of 15862-50-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 15862-50-7 ]

CAS No. :15862-50-7 MDL No. :MFCD06659517
Formula : C6H5BrN2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VRCSBPXFYAADHQ-UHFFFAOYSA-N
M.W : 233.02 Pubchem ID :21584451
Synonyms :

Calculated chemistry of [ 15862-50-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.25
TPSA : 67.94 ?2

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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : -0.09
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.611 mg/ml ; 0.00262 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.443 mg/ml ; 0.0019 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.39
Solubility : 0.943 mg/ml ; 0.00405 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 15862-50-7 ]

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