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[ CAS No. 1707370-05-5 ] {[proInfo.proName]}

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Chemical Structure| 1707370-05-5
Chemical Structure| 1707370-05-5
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Product Details of [ 1707370-05-5 ]

CAS No. :1707370-05-5 MDL No. :MFCD26381813
Formula : C8H11BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OTSIJBIZPZMFMC-UHFFFAOYSA-N
M.W : 247.09 Pubchem ID :97617239
Synonyms :

Calculated chemistry of [ 1707370-05-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.24
TPSA : 44.12 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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.369 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.461 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.739 mg/ml ; 0.00299 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 1707370-05-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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