5-(Benzo[b]thiophen-2-yl)-1H-pyrrole-2-carboxylic acid

Introduction

CAS No. :	1897771-31-1	MDL No. :	N/A
Formula :	C13H9NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JKORJPYOGIVWCG-UHFFFAOYSA-N
M.W :	243.28	Pubchem ID :	115110079
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.57
TPSA :	81.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
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) :	1.19
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0307 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (Ali) :	-4.67
Solubility :	0.00516 mg/ml ; 0.0000212 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.00863 mg/ml ; 0.0000355 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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

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