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

Introduction

CAS No. :	1889802-11-2	MDL No. :	N/A
Formula :	C14H11NO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GSLAAMJEQPCAQD-UHFFFAOYSA-N
M.W :	273.31	Pubchem ID :	115110191
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.06
TPSA :	90.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	4.13
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0317 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (Ali) :	-4.84
Solubility :	0.00399 mg/ml ; 0.0000146 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00734 mg/ml ; 0.0000269 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

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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