tert-Butyl 4-(2-bromoacetyl)piperidine-1-carboxylate

Introduction

CAS No. :	301221-79-4	MDL No. :	MFCD11975555
Formula :	C12H20BrNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HYRSGTXIVIMOOX-UHFFFAOYSA-N
M.W :	306.20	Pubchem ID :	18187487
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.28
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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.585 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.627 mg/ml ; 0.00205 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	1.05 mg/ml ; 0.00342 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.53

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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