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[ CAS No. 1965314-59-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1965314-59-3
Chemical Structure| 1965314-59-3
Structure of 1965314-59-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1965314-59-3 ]

CAS No. :1965314-59-3 MDL No. :MFCD24435420
Formula : C8H9BrClNO Boiling Point : -
Linear Structure Formula :- InChI Key :UKCIFENUZLYBRF-OGFXRTJISA-N
M.W : 250.52 Pubchem ID :86767642
Synonyms :

Calculated chemistry of [ 1965314-59-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.16
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 2.32
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.221 mg/ml ; 0.000882 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.955 mg/ml ; 0.00381 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.276 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.38

Safety of [ 1965314-59-3 ]

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:
Same Skeleton Products
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