tert-Butyl (2,5-dioxopyrrolidin-1-yl) carbonate

Introduction

CAS No. :	13139-12-3	MDL No. :	MFCD00037903
Formula :	C9H13NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTGFSVGZCYYHLO-UHFFFAOYSA-N
M.W :	215.20	Pubchem ID :	83168
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.27
TPSA :	72.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.3
Solubility :	10.8 mg/ml ; 0.05 mol/l
Class :	Very soluble
Log S (Ali) :	-1.73
Solubility :	4.05 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	38.2 mg/ml ; 0.177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312-P302+P352-P330-P333+P313-P363-P403-P501	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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