1-(Phenylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	886547-94-0	MDL No. :	MFCD09999194
Formula :	C19H21BN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZANVIJXSQABKR-UHFFFAOYSA-N
M.W :	384.26	Pubchem ID :	45588137
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.32
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.28
TPSA :	78.8 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.63
Solubility :	0.00905 mg/ml ; 0.0000236 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.82
Solubility :	0.00585 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.06
Solubility :	0.000333 mg/ml ; 0.000000867 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.71

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

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