tert-Butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate

Introduction

CAS No. :	1312412-87-5	MDL No. :	MFCD24471390
Formula :	C10H14BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWMOSQYRIUMWSQ-UHFFFAOYSA-N
M.W :	292.13	Pubchem ID :	69919790
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	64.86
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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	1.27 mg/ml ; 0.00436 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	1.21 mg/ml ; 0.00414 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	3.71 mg/ml ; 0.0127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.09

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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