875160-43-3 4-Bromo-1-methyl-1H-pyrrole-2-carboxylic acid

Introduction

CAS No. :	875160-43-3	MDL No. :	MFCD07838483
Formula :	C6H6BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NSZDZQRYBIAVQM-UHFFFAOYSA-N
M.W :	204.02	Pubchem ID :	8893259
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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.38 mg/ml ; 0.00674 mol/l
Class :	Soluble
Log S (Ali) :	-1.69
Solubility :	4.13 mg/ml ; 0.0202 mol/l
Class :	Very 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 :	1.6

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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