Methyl (S)-4-Benzyl-5-oxomorpholine-3-carboxylate

Introduction

CAS No. :	1235181-00-6	MDL No. :	MFCD11501467
Formula :	C13H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UTUDPLWXJNKTNP-NSHDSACASA-N
M.W :	249.26	Pubchem ID :	13543378
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.52
TPSA :	55.84 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.05
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	3.2 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	6.48 mg/ml ; 0.026 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.466 mg/ml ; 0.00187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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

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