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

Introduction

CAS No. :	934240-30-9	MDL No. :	MFCD22580419
Formula :	C18H19FN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JESCETIFNOFKEU-SJORKVTESA-N
M.W :	314.35	Pubchem ID :	16046068
Synonyms :	Vixotrigine;CNV1014802;GSK-1014802	Chemical Name :	(2S,5R)-5-(4-((2-Fluorobenzyl)oxy)phenyl)pyrrolidine-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	23
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 :	89.08
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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.146 mg/ml ; 0.000466 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.14 mg/ml ; 0.000445 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.61
Solubility :	0.000772 mg/ml ; 0.00000245 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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