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[ CAS No. 286961-14-6 ] {[proInfo.proName]}

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Chemical Structure| 286961-14-6
Chemical Structure| 286961-14-6
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Product Details of [ 286961-14-6 ]

CAS No. :286961-14-6 MDL No. :MFCD03840345
Formula : C16H28BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :VVDCRJGWILREQH-UHFFFAOYSA-N
M.W : 309.21 Pubchem ID :4642098
Synonyms :
Chemical Name :tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate

Calculated chemistry of [ 286961-14-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.81
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 91.9
TPSA : 48.0 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.333 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.318 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.448 mg/ml ; 0.00145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.08

Safety of [ 286961-14-6 ]

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

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