1-(((2,5-Dioxopyrrolidin-1-yl)oxy)(pyrrolidin-1-yl)methylene)pyrrolidin-1-ium hexafluorophosphate(V)

Introduction

CAS No. :	207683-26-9	MDL No. :	MFCD00192457
Formula :	C13H20F6N3O3P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TVWKVGNCIJUXMY-UHFFFAOYSA-N
M.W :	411.28	Pubchem ID :	16218611
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.77
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.01
TPSA :	66.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	5.09
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0259 mg/ml ; 0.0000629 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.26
Solubility :	0.0228 mg/ml ; 0.0000553 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	13.1 mg/ml ; 0.0318 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.92

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

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