(2S,5S)-1-tert-Butyl 2-methyl 5-hydroxypiperidine-1,2-dicarboxylate

Introduction

CAS No. :	915976-32-8	MDL No. :	MFCD15071876
Formula :	C12H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCKQPFVBRJQINF-IUCAKERBSA-N
M.W :	259.30	Pubchem ID :	56605016
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.65
TPSA :	76.07 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	5.06 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (Ali) :	-2.12
Solubility :	1.95 mg/ml ; 0.00751 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	73.4 mg/ml ; 0.283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.38

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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