(R)-Ethyl piperidine-3-carboxylate (2S,3S)-2,3-dihydroxysuccinate

Introduction

CAS No. :	167392-57-6	MDL No. :	MFCD00799538
Formula :	C12H21NO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	307.30	Pubchem ID :	-
Synonyms :		Chemical Name :	(R)-Ethyl piperidine-3-carboxylate (2S,3S)-2,3-dihydroxysuccinate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	5.0
Molar Refractivity :	73.67
TPSA :	153.39 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	-3.65
Log Po/w (WLOGP) :	-1.95
Log Po/w (MLOGP) :	-1.56
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	-0.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.95
Solubility :	2740.0 mg/ml ; 8.92 mol/l
Class :	Highly soluble
Log S (Ali) :	1.02
Solubility :	3180.0 mg/ml ; 10.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	8.52 mg/ml ; 0.0277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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