tert-Butyl 3-bromo-2-oxopiperidine-1-carboxylate

Introduction

CAS No. :	1707358-29-9	MDL No. :	MFCD27995697
Formula :	C10H16BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQHKGYXQIOQWKN-UHFFFAOYSA-N
M.W :	278.14	Pubchem ID :	86276594
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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.485 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.418 mg/ml ; 0.0015 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 :	3.1

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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