1547645-87-3 5-(5-Methylfuran-2-yl)-1H-pyrrole-2-carboxylic acid

Introduction

CAS No. :	1547645-87-3	MDL No. :	N/A
Formula :	C10H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOYKBMWIMCAKHD-UHFFFAOYSA-N
M.W :	191.18	Pubchem ID :	112545336
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.42
TPSA :	66.23 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.588 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.35 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.151 mg/ml ; 0.000791 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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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