1-(((2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy)-7-methoxyisoquinoline-6-carboxamide

Introduction

CAS No. :	1817626-54-2	MDL No. :	MFCD30343869
Formula :	C18H20FN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JKDGKIBAOAFRPJ-ZBINZKHDSA-N
M.W :	361.37	Pubchem ID :	118414016
Synonyms :	PF-06650833	Chemical Name :	1-(((2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy)-7-methoxyisoquinoline-6-carboxamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.39
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.52
TPSA :	103.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.223 mg/ml ; 0.000616 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0614 mg/ml ; 0.00017 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.0041 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.66

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

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