2-Methyl-2-morpholinopropanal

Introduction

CAS No. :	16042-91-4	MDL No. :	MFCD05663791
Formula :	C8H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWILHZQYNPQALT-UHFFFAOYSA-N
M.W :	157.21	Pubchem ID :	2763987
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.59
TPSA :	29.54 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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	-0.08
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.69
Solubility :	32.2 mg/ml ; 0.205 mol/l
Class :	Very soluble
Log S (Ali) :	-0.18
Solubility :	103.0 mg/ml ; 0.658 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	23.6 mg/ml ; 0.15 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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