5-Bromo-1-methyl-1H-pyrrole-2-carboxylic acid

Introduction

CAS No. :	865186-82-9	MDL No. :	MFCD16659627
Formula :	C6H6BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PKYXJNNPHVMPDQ-UHFFFAOYSA-N
M.W :	204.02	Pubchem ID :	21525613
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.35
TPSA :	42.23 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	1.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.84 mg/ml ; 0.00412 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	1.83 mg/ml ; 0.00899 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	8.1 mg/ml ; 0.0397 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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

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