5-(4-(Isopropylthio)phenyl)-1H-pyrrole-2-carboxylic acid

Introduction

CAS No. :	1538665-70-1	MDL No. :	N/A
Formula :	C14H15NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OYVJPUIXQMMLAU-UHFFFAOYSA-N
M.W :	261.34	Pubchem ID :	83552992
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.21
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.52
TPSA :	78.39 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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0346 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (Ali) :	-4.87
Solubility :	0.00352 mg/ml ; 0.0000135 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.0096 mg/ml ; 0.0000367 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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

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