(2S,3R)-tert-Butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate

Introduction

CAS No. :	112741-50-1	MDL No. :	MFCD00074953
Formula :	C21H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRUKRSQUUNYOFK-MOPGFXCFSA-N
M.W :	353.41	Pubchem ID :	981225
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.05
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.0119 mg/ml ; 0.0000335 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.73
Solubility :	0.00659 mg/ml ; 0.0000186 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00146 mg/ml ; 0.00000412 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.69

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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