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[ CAS No. 203314-28-7 ] {[proInfo.proName]}

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Chemical Structure| 203314-28-7
Chemical Structure| 203314-28-7
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Product Details of [ 203314-28-7 ]

CAS No. :203314-28-7 MDL No. :MFCD02664691
Formula : C8H6Br2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NKZKFWYEXDBOTP-UHFFFAOYSA-N
M.W : 293.94 Pubchem ID :4263195
Synonyms :

Calculated chemistry of [ 203314-28-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.39
TPSA : 37.3 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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 3.11
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.76
Solubility : 0.0512 mg/ml ; 0.000174 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.118 mg/ml ; 0.000402 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0395 mg/ml ; 0.000134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.79

Safety of [ 203314-28-7 ]

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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