(R)-4-Benzyl-5-oxomorpholine-3-carboxylic acid

Introduction

CAS No. :	106973-36-8	MDL No. :	MFCD12031258
Formula :	C12H13NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LAHROJZLGLNLBT-SNVBAGLBSA-N
M.W :	235.23	Pubchem ID :	13543371
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.2
TPSA :	66.84 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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	4.95 mg/ml ; 0.0211 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	7.9 mg/ml ; 0.0336 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	2.21 mg/ml ; 0.0094 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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