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[ CAS No. 61436-88-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 61436-88-2
Chemical Structure| 61436-88-2
Structure of 61436-88-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 61436-88-2 ]

CAS No. :61436-88-2 MDL No. :MFCD00099250
Formula : C8H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :FKVCJQNPXXXZIE-UHFFFAOYSA-N
M.W : 214.06 Pubchem ID :264945
Synonyms :

Calculated chemistry of [ 61436-88-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.14
TPSA : 29.1 ?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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.8 mg/ml ; 0.00841 mol/l
Class : Soluble
Log S (Ali) : -1.21
Solubility : 13.2 mg/ml ; 0.0616 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.0486 mg/ml ; 0.000227 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 61436-88-2 ]

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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