(2S,4R)-1-(tert-Butoxycarbonyl)-4-hydroxypiperidine-2-carboxylic acid

Introduction

CAS No. :	955016-25-8	MDL No. :	MFCD04112667
Formula :	C11H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCAZZUFIDGXTDA-SFYZADRCSA-N
M.W :	245.27	Pubchem ID :	2755980
Synonyms :		Chemical Name :	(2S,4R)-1-(tert-Butoxycarbonyl)-4-hydroxypiperidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.33
TPSA :	87.07 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) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.45
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	0.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	8.1 mg/ml ; 0.033 mol/l
Class :	Very soluble
Log S (Ali) :	-2.01
Solubility :	2.38 mg/ml ; 0.00971 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.15
Solubility :	348.0 mg/ml ; 1.42 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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