2-(2,5-Dioxopyrrolidin-1-yl)-1,1,3,3-tetramethylisouronium tetrafluoroborate

Introduction

CAS No. :	105832-38-0	MDL No. :	MFCD00077875
Formula :	C9H16BF4N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YEBLHMRPZHNTEK-UHFFFAOYSA-N
M.W :	301.05	Pubchem ID :	9857522
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.22
TPSA :	52.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	-1.53
Consensus Log Po/w :	0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.971 mg/ml ; 0.00323 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.58 mg/ml ; 0.00525 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	44.2 mg/ml ; 0.147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	5.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.31

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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