1-tert-Butyl 3-methyl 5-hydroxypiperidine-1,3-dicarboxylate

Introduction

CAS No. :	1095010-47-1	MDL No. :	MFCD11656770
Formula :	C12H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFZMPKMSTNKZKL-UHFFFAOYSA-N
M.W :	259.30	Pubchem ID :	45790959
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) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	9.86 mg/ml ; 0.038 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	5.85 mg/ml ; 0.0226 mol/l
Class :	Very 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 :	3.44

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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