tert-Butyl 5-methyl-2,4-dioxopiperidine-1-carboxylate

Introduction

CAS No. :	942425-69-6	MDL No. :	MFCD24466520
Formula :	C11H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RBIJPKRRQHYYFP-UHFFFAOYSA-N
M.W :	227.26	Pubchem ID :	67516180
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.8
TPSA :	63.68 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.98 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	2.02 mg/ml ; 0.0089 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	8.14 mg/ml ; 0.0358 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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

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