N-(2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)methanesulfonamide

Introduction

CAS No. :	1083326-75-3	MDL No. :	MFCD12964555
Formula :	C13H21BN2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NLKPUGUGRJNIMU-UHFFFAOYSA-N
M.W :	328.19	Pubchem ID :	59564698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.47
TPSA :	95.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	1.01 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.654 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0266 mg/ml ; 0.0000811 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.39

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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