2-(4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl)acetic acid

Introduction

CAS No. :	26165-63-9	MDL No. :	MFCD01874280
Formula :	C14H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OJKIUURDWZWFAM-UHFFFAOYSA-N
M.W :	229.27	Pubchem ID :	767161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.21
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.25
TPSA :	42.23 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.156 mg/ml ; 0.00068 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.176 mg/ml ; 0.000767 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0316 mg/ml ; 0.000138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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