74124-79-1|Bis(2,5-dioxopyrrolidin-1-yl) carbonate

Introduction

CAS No. :	74124-79-1	MDL No. :	MFCD00009767
Formula :	C9H8N2O7	Boiling Point :	-
Linear Structure Formula :	O2C4H4NOC(O)ONC4H4O2	InChI Key :	PFYXSUNOLOJMDX-UHFFFAOYSA-N
M.W :	256.17	Pubchem ID :	676246
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.33
TPSA :	110.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	-1.25
Log Po/w (WLOGP) :	-1.49
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	-1.18
Consensus Log Po/w :	-0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	108.0 mg/ml ; 0.42 mol/l
Class :	Very soluble
Log S (Ali) :	-0.57
Solubility :	68.9 mg/ml ; 0.269 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.24
Solubility :	444.0 mg/ml ; 1.73 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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