tert-Butyl 3-bromo-4-oxopiperidine-1-carboxylate

Introduction

CAS No. :	188869-05-8	MDL No. :	MFCD06738530
Formula :	C10H16BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGWGRRBHQUREDE-UHFFFAOYSA-N
M.W :	278.14	Pubchem ID :	10683970
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.66
TPSA :	46.61 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.44 mg/ml ; 0.00517 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	2.51 mg/ml ; 0.00901 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	2.7 mg/ml ; 0.00971 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.11

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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