866545-91-7|3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	866545-91-7	MDL No. :	MFCD11616456
Formula :	C20H23BN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NXAUWIGLTZPZKD-UHFFFAOYSA-N
M.W :	398.28	Pubchem ID :	49758959
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.35
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	110.25
TPSA :	78.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	3.96
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00471 mg/ml ; 0.0000118 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.19
Solubility :	0.00257 mg/ml ; 0.00000645 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.44
Solubility :	0.000146 mg/ml ; 0.000000366 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.79

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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