N-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)benzamide

Introduction

CAS No. :	935660-75-6	MDL No. :	MFCD14706697
Formula :	C19H22BNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BRERQYZGASSZJR-UHFFFAOYSA-N
M.W :	323.19	Pubchem ID :	16125107
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.13
TPSA :	47.56 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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.31
Solubility :	0.016 mg/ml ; 0.0000494 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.43
Solubility :	0.012 mg/ml ; 0.0000371 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.49
Solubility :	0.000104 mg/ml ; 0.000000323 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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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