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[ CAS No. 1092352-37-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1092352-37-8
Chemical Structure| 1092352-37-8
Chemical Structure| 1092352-37-8
Structure of 1092352-37-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1092352-37-8 ]

CAS No. :1092352-37-8 MDL No. :MFCD11505878
Formula : C12H13BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RLIZUEVNZCJXOJ-UHFFFAOYSA-N
M.W : 297.15 Pubchem ID :37819150
Synonyms :

Calculated chemistry of [ 1092352-37-8 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.64
TPSA : 44.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 3.53
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.1
Solubility : 0.0236 mg/ml ; 0.0000794 mol/l
Class : Moderately soluble
Log S (Ali) : -4.14
Solubility : 0.0215 mg/ml ; 0.0000723 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0442 mg/ml ; 0.000149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 1092352-37-8 ]

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