(4R,5R)-3-tert-Butyl 4-methyl 2,2,5-trimethyloxazolidine-3,4-dicarboxylate

Introduction

CAS No. :	1393440-06-6	MDL No. :	MFCD20488086
Formula :	C13H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRSJJRXFHYGDSO-RKDXNWHRSA-N
M.W :	273.33	Pubchem ID :	39871801
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.95
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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.24 mg/ml ; 0.00455 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.334 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	12.0 mg/ml ; 0.0441 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.67

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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