(R)-1-tert-Butyl 2-methyl piperidine-1,2-dicarboxylate

Introduction

CAS No. :	164456-75-1	MDL No. :	MFCD09038772
Formula :	C12H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVMJFJDVCVNWQN-SECBINFHSA-N
M.W :	243.30	Pubchem ID :	45072456
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.49
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.46 mg/ml ; 0.006 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.479 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	10.7 mg/ml ; 0.044 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

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

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