3-(4-(Ethoxycarbonyl)-5-methyl-1H-pyrrol-3-yl)propanoic acid

Introduction

CAS No. :	38664-16-3	MDL No. :	MFCD09833175
Formula :	C11H15NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QKKNFEZKVKMSGW-UHFFFAOYSA-N
M.W :	225.24	Pubchem ID :	21728744
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.45
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.2
TPSA :	79.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.93 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (Ali) :	-2.35
Solubility :	1.01 mg/ml ; 0.00447 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.485 mg/ml ; 0.00215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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