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[ CAS No. 903129-78-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 903129-78-2
Chemical Structure| 903129-78-2
Structure of 903129-78-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 903129-78-2 ]

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Product Details of [ 903129-78-2 ]

CAS No. :903129-78-2 MDL No. :MFCD08448156
Formula : C8H5BrN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XPFDJWFDQORPQO-UHFFFAOYSA-N
M.W : 241.04 Pubchem ID :17750393
Synonyms :

Calculated chemistry of [ 903129-78-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.85
TPSA : 54.6 ?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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.226 mg/ml ; 0.000937 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.426 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.32
Solubility : 1.16 mg/ml ; 0.00481 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 903129-78-2 ]

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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