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[ CAS No. 1072944-52-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1072944-52-5
Chemical Structure| 1072944-52-5
Chemical Structure| 1072944-52-5
Structure of 1072944-52-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1072944-52-5 ]

CAS No. :1072944-52-5 MDL No. :MFCD09999101
Formula : C11H9BrN2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :BJJRSGFNTBHACP-UHFFFAOYSA-N
M.W : 313.17 Pubchem ID :46739132
Synonyms :

Calculated chemistry of [ 1072944-52-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.09
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.93
TPSA : 93.45 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 3.14
Log Po/w (WLOGP) : 2.95
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 3.46
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.0285 mg/ml ; 0.0000911 mol/l
Class : Moderately soluble
Log S (Ali) : -4.77
Solubility : 0.00529 mg/ml ; 0.0000169 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.36
Solubility : 0.0135 mg/ml ; 0.0000433 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.84

Safety of [ 1072944-52-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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