3-(2,4-Dimethyl-1H-pyrrol-3-yl)propanoic acid

Introduction

CAS No. :	54474-50-9	MDL No. :	MFCD02684431
Formula :	C9H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAGABBLUUSFKNW-UHFFFAOYSA-N
M.W :	167.21	Pubchem ID :	1512519
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.08
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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.89 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	1.91 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.463 mg/ml ; 0.00277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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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