Ethyl 1-(5-bromopyridin-3-yl)piperidine-4-carboxylate

Introduction

CAS No. :	847406-13-7	MDL No. :	MFCD14706144
Formula :	C13H17BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CEZIJGBDNLFOLM-UHFFFAOYSA-N
M.W :	313.19	Pubchem ID :	71710953
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.09
TPSA :	42.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.171 mg/ml ; 0.000545 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.384 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0458 mg/ml ; 0.000146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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