3-Methyl-5-(thiophen-2-yl)-1H-pyrrole-2-carboxylic acid

Introduction

CAS No. :	2090492-89-8	MDL No. :	MFCD31728132
Formula :	C10H9NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFZBJIYVSNNIBX-UHFFFAOYSA-N
M.W :	207.25	Pubchem ID :	131433374
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.03
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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.219 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0457 mg/ml ; 0.000221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.143 mg/ml ; 0.00069 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

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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