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[ CAS No. 406482-19-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 406482-19-7
Chemical Structure| 406482-19-7
Structure of 406482-19-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 406482-19-7 ]

CAS No. :406482-19-7 MDL No. :MFCD04974115
Formula : C7H8BFO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IPTZOWYBCLEBOE-UHFFFAOYSA-N
M.W : 169.95 Pubchem ID :4157211
Synonyms :

Calculated chemistry of [ 406482-19-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.72
TPSA : 49.69 ?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 : No
Log Kp (skin permeation) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : -0.07
Log Po/w (MLOGP) : 0.43
Log Po/w (SILICOS-IT) : -0.32
Consensus Log Po/w : 0.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 3.4 mg/ml ; 0.02 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 5.03 mg/ml ; 0.0296 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.69
Solubility : 3.48 mg/ml ; 0.0205 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 406482-19-7 ]

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