N-(Pyridin-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Introduction

CAS No. :	1383385-64-5	MDL No. :	MFCD22124426
Formula :	C18H21BN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BFQWQKOPPQDARN-UHFFFAOYSA-N
M.W :	324.18	Pubchem ID :	70351953
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	94.93
TPSA :	60.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0456 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0369 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.12
Solubility :	0.000247 mg/ml ; 0.000000762 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.86

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

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