tert-Butyl 2,4-dioxopyrrolidine-1-carboxylate

Introduction

CAS No. :	182352-59-6	MDL No. :	MFCD18914399
Formula :	C9H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWMCWFLHZICZQD-UHFFFAOYSA-N
M.W :	199.20	Pubchem ID :	10631833
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.19
TPSA :	63.68 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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	0.34
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	10.4 mg/ml ; 0.0524 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	5.58 mg/ml ; 0.028 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	19.6 mg/ml ; 0.0982 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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

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