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[ CAS No. 561328-69-6 ] {[proInfo.proName]}

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Chemical Structure| 561328-69-6
Chemical Structure| 561328-69-6
Structure of 561328-69-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 561328-69-6 ]

CAS No. :561328-69-6 MDL No. :MFCD09038545
Formula : C5H4BF3KN Boiling Point : No data available
Linear Structure Formula :- InChI Key :MNCKCIOWIHHCSC-UHFFFAOYSA-N
M.W : 185.00 Pubchem ID :23692458
Synonyms :

Calculated chemistry of [ 561328-69-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.95
TPSA : 12.89 ?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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 0.87
Consensus Log Po/w : 1.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.281 mg/ml ; 0.00152 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 0.968 mg/ml ; 0.00523 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.241 mg/ml ; 0.0013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 561328-69-6 ]

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