1-tert-Butyl 3-methyl 4-hydroxypiperidine-1,3-dicarboxylate

Introduction

CAS No. :	406212-51-9	MDL No. :	MFCD18651699
Formula :	C12H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OULNMKPQUKNAHO-UHFFFAOYSA-N
M.W :	259.30	Pubchem ID :	18534806
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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	4.44 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (Ali) :	-2.22
Solubility :	1.57 mg/ml ; 0.00606 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 :	3.27

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

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