(2S,5R)-5-(4-((2-Fluorobenzyl)oxy)phenyl)pyrrolidine-2-carboxamide hydrochloride

Introduction

CAS No. :	934240-31-0	MDL No. :	MFCD28900694
Formula :	C18H20ClFN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEPUBAGOKRIZEO-PPPUBMIESA-N
M.W :	350.82	Pubchem ID :	16046067
Synonyms :	GSK-1014802 hydrochloride;Vixotrigine hydrochloride;Vixotrigine;GSK1014802A;CNV1014802;BIIB074;Raxatrigine (hydrochloride);CNV1014802 hydrochloride;Raxatrigine hydrochloride	Chemical Name :	(2S,5R)-5-(4-((2-Fluorobenzyl)oxy)phenyl)pyrrolidine-2-carboxamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.05
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0316 mg/ml ; 0.00009 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.18
Solubility :	0.0231 mg/ml ; 0.0000658 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.61
Solubility :	0.000861 mg/ml ; 0.00000245 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

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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