Pyrrole-2-carboxylic acid

Introduction

CAS No. :	634-97-9	MDL No. :	MFCD00005219
Formula :	C5H5NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRHZVMBBRYBTKZ-UHFFFAOYSA-N
M.W :	111.10	Pubchem ID :	12473
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.75
TPSA :	53.09 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	3.85 mg/ml ; 0.0346 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	3.14 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	13.4 mg/ml ; 0.12 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

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

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