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

Introduction

CAS No. :	845267-78-9	MDL No. :	MFCD10566071
Formula :	C10H15NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SLCAHLSQXDNQSF-UHFFFAOYSA-N
M.W :	213.23	Pubchem ID :	23730999
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.99
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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.78

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 :	10.6 mg/ml ; 0.0496 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	7.59 mg/ml ; 0.0356 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	11.0 mg/ml ; 0.0514 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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