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

Introduction

CAS No. :	286961-15-7	MDL No. :	MFCD11521562
Formula :	C19H26BNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDSFHRPYZPQWEJ-UHFFFAOYSA-N
M.W :	343.23	Pubchem ID :	11290836
Synonyms :		Chemical Name :	Benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.93
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.084 mg/ml ; 0.000245 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.104 mg/ml ; 0.000304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.0101 mg/ml ; 0.0000294 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.95

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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