(S)-N-Boc-2,2-dimethyloxazolidine-4-carboxylic Acid

Introduction

CAS No. :	139009-66-8	MDL No. :	MFCD02682656
Formula :	C11H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XUYBSTJQGVZMSK-ZETCQYMHSA-N
M.W :	245.27	Pubchem ID :	6932187
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.29
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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	0.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	4.1 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	1.32 mg/ml ; 0.00538 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	61.8 mg/ml ; 0.252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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