Ethyl 3-oxopiperidine-2-carboxylate hydrochloride

Introduction

CAS No. :	1253789-62-6	MDL No. :	MFCD09261401
Formula :	C8H14ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WYBDJYOEPAJNCN-UHFFFAOYSA-N
M.W :	207.66	Pubchem ID :	49760003
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.62
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	5.81 mg/ml ; 0.028 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	3.76 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	7.3 mg/ml ; 0.0352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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

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