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

Introduction

CAS No. :	179117-44-3	MDL No. :	MFCD05663887
Formula :	C13H18BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NWEMAGLLVQDEKL-UHFFFAOYSA-N
M.W :	247.10	Pubchem ID :	2760588
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.01
TPSA :	61.55 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.609 mg/ml ; 0.00247 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.504 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.59
Solubility :	0.0632 mg/ml ; 0.000256 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

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

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