1H-Pyrrole-3-carboxylic acid

Introduction

CAS No. :	931-03-3	MDL No. :	MFCD00800594
Formula :	C5H5NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DOYOPBSXEIZLRE-UHFFFAOYSA-N
M.W :	111.10	Pubchem ID :	101030
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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.55
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	9.32 mg/ml ; 0.0838 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	13.5 mg/ml ; 0.122 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 :	1.0

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

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