11-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)undecanoic acid

Introduction

CAS No. :	57079-01-3	MDL No. :	MFCD00941279
Formula :	C15H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UVZTZBRGZXIBLZ-UHFFFAOYSA-N
M.W :	281.35	Pubchem ID :	4618600
Synonyms :		Chemical Name :	11-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)undecanoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.61
TPSA :	74.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.207 mg/ml ; 0.000737 mol/l
Class :	Soluble
Log S (Ali) :	-4.87
Solubility :	0.00383 mg/ml ; 0.0000136 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.248 mg/ml ; 0.000883 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.71

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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