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[ CAS No. 59748-90-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 59748-90-2
Chemical Structure| 59748-90-2
Structure of 59748-90-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 59748-90-2 ]

CAS No. :59748-90-2 MDL No. :MFCD00040903
Formula : C7H4BrClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JAVZWSOFJKYSDY-UHFFFAOYSA-N
M.W : 235.46 Pubchem ID :108829
Synonyms :

Calculated chemistry of [ 59748-90-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.11
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.34
Solubility : 0.108 mg/ml ; 0.000459 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.172 mg/ml ; 0.000731 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.134 mg/ml ; 0.000568 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 59748-90-2 ]

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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