2-(2-Morpholinoethoxy)benzaldehyde oxalate

Introduction

CAS No. :	1185413-44-8	MDL No. :	MFCD05987188
Formula :	C15H19NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GGUIXCSWIOXMRW-UHFFFAOYSA-N
M.W :	325.31	Pubchem ID :	2950088
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.41
TPSA :	113.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	-1.51
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-0.79
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	64.5 mg/ml ; 0.198 mol/l
Class :	Very soluble
Log S (Ali) :	-0.37
Solubility :	140.0 mg/ml ; 0.431 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.265 mg/ml ; 0.000815 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.29

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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