3-Bromo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	880769-95-9	MDL No. :	MFCD09839041
Formula :	C13H9BrN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZTSMNAZKFSLIC-UHFFFAOYSA-N
M.W :	337.19	Pubchem ID :	45588134
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.5
TPSA :	60.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.0139 mg/ml ; 0.0000411 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.12
Solubility :	0.0257 mg/ml ; 0.0000762 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.35
Solubility :	0.00151 mg/ml ; 0.00000448 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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