Methyl (R)-N-Boc-2,2-dimethyloxazolidine-4-carboxylate

Introduction

CAS No. :	95715-86-9	MDL No. :	MFCD00674041
Formula :	C12H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZNBUXTFASGDVCL-MRVPVSSYSA-N
M.W :	259.30	Pubchem ID :	688220
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 :	0.0
Molar Refractivity :	68.62
TPSA :	65.07 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	2.56 mg/ml ; 0.00986 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	1.08 mg/ml ; 0.00416 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	13.0 mg/ml ; 0.0502 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.36

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

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