N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide

Introduction

CAS No. :	918505-84-7	MDL No. :	MFCD14635203
Formula :	C17H14ClF2N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YZDJQTHVDDOVHR-UHFFFAOYSA-N
M.W :	413.83	Pubchem ID :	24180719
Synonyms :		Chemical Name :	N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.18
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.78
TPSA :	100.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	5.61
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	3.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.0124 mg/ml ; 0.0000299 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.12
Solubility :	0.00311 mg/ml ; 0.00000753 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.63
Solubility :	0.00000959 mg/ml ; 0.0000000232 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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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