(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid

Introduction

CAS No. :	143527-70-2	MDL No. :	MFCD09263630
Formula :	C17H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VAHXMEZCPGHDBJ-QWHCGFSZSA-N
M.W :	321.37	Pubchem ID :	10969286
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.78
TPSA :	76.07 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.147 mg/ml ; 0.000457 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0447 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.446 mg/ml ; 0.00139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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