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[ CAS No. 913835-74-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 913835-74-2
Chemical Structure| 913835-74-2
Structure of 913835-74-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 913835-74-2 ]

CAS No. :913835-74-2 MDL No. :MFCD08689483
Formula : C6H6BFO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GNCXNRGBOBWFSO-UHFFFAOYSA-N
M.W : 155.92 Pubchem ID :44717470
Synonyms :

Calculated chemistry of [ 913835-74-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 38.25
TPSA : 60.69 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.57
Log Po/w (WLOGP) : -0.37
Log Po/w (MLOGP) : 0.09
Log Po/w (SILICOS-IT) : -0.77
Consensus Log Po/w : -0.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.5
Solubility : 4.89 mg/ml ; 0.0314 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 5.97 mg/ml ; 0.0383 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.98
Solubility : 16.4 mg/ml ; 0.105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 913835-74-2 ]

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