tert-Butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate

Introduction

CAS No. :	885693-20-9	MDL No. :	MFCD10697911
Formula :	C16H28BNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KEEIJBAOTMNSEN-UHFFFAOYSA-N
M.W :	309.21	Pubchem ID :	49835909
Synonyms :

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 Ų

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 :	4.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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