7,9-Dimethyl-6-(5-methylfuran-2-yl)-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxalin

Introduction

CAS No. :	931706-15-9	MDL No. :	MFCD14824240
Formula :	C26H22N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MNOOVRNGPIWJDI-UHFFFAOYSA-N
M.W :	438.48	Pubchem ID :	16016583
Synonyms :	CFTR Inhibitor;Cystic Fibrosis Transmembrane Conductance Regulator Inhibitor IV;CFTR Inhibitor IV	Chemical Name :	7,9-Dimethyl-6-(5-methylfuran-2-yl)-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.15
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	131.76
TPSA :	74.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.76
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.32
Solubility :	0.00212 mg/ml ; 0.00000484 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.91
Solubility :	0.00545 mg/ml ; 0.0000124 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.78
Solubility :	0.00000723 mg/ml ; 0.0000000165 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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