4-(2-Bromo-6-fluorobenzoyl)-N-(pyridin-3-yl)-1H-pyrrole-2-carboxamide

Introduction

CAS No. :	1888305-96-1	MDL No. :	MFCD32174287
Formula :	C17H11BrFN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATKCERYALDNMPL-UHFFFAOYSA-N
M.W :	388.19	Pubchem ID :	118959080
Synonyms :		Chemical Name :	4-(2-Bromo-6-fluorobenzoyl)-N-(pyridin-3-yl)-1H-pyrrole-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.33
TPSA :	74.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	4.15
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0198 mg/ml ; 0.0000509 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.17
Solubility :	0.026 mg/ml ; 0.000067 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.28
Solubility :	0.0000203 mg/ml ; 0.0000000522 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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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