4-tert-Butyl 2-methyl morpholine-2,4-dicarboxylate

Introduction

CAS No. :	500789-41-3	MDL No. :	MFCD16877230
Formula :	C11H19NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RZIYWKZWSSFEFI-UHFFFAOYSA-N
M.W :	245.27	Pubchem ID :	58817474
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.77
TPSA :	65.07 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	8.4 mg/ml ; 0.0342 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	5.7 mg/ml ; 0.0232 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	37.3 mg/ml ; 0.152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

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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