2-(4-Morpholinophenyl)-2-oxoacetaldehyde hydrate

Introduction

CAS No. :	1049760-05-5	MDL No. :	MFCD08272330
Formula :	C12H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZMIBVEQMLLIBKQ-UHFFFAOYSA-N
M.W :	237.25	Pubchem ID :	16641190
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 :	65.61
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	4.58 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	12.3 mg/ml ; 0.052 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.771 mg/ml ; 0.00325 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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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