5-Methyl-1H-pyrrole-3-carboxylic acid

Introduction

CAS No. :	100047-52-7	MDL No. :	MFCD09991919
Formula :	C6H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COMZOQAWNKVQEZ-UHFFFAOYSA-N
M.W :	125.13	Pubchem ID :	34179172
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.72
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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	5.41 mg/ml ; 0.0432 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	5.85 mg/ml ; 0.0468 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	5.92 mg/ml ; 0.0473 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

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

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