4-Bromo-1H-pyrrole-2-carboxamide

Introduction

CAS No. :	196106-96-4	MDL No. :	MFCD11504939
Formula :	C5H5BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDOSNCDGCSOFIE-UHFFFAOYSA-N
M.W :	189.01	Pubchem ID :	15346823
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.59
TPSA :	58.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	0.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.43 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	7.17 mg/ml ; 0.038 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.68 mg/ml ; 0.00889 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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