4394-85-8|Morpholine-4-carbaldehyde

Introduction

CAS No. :	4394-85-8	MDL No. :	MFCD00006170
Formula :	C5H9NO2	Boiling Point :	-
Linear Structure Formula :	(CH2CH2)2ONCHO	InChI Key :	LCEDQNDDFOCWGG-UHFFFAOYSA-N
M.W :	115.13	Pubchem ID :	20417
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.52
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	-0.64
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.08
Solubility :	94.8 mg/ml ; 0.823 mol/l
Class :	Very soluble
Log S (Ali) :	0.49
Solubility :	358.0 mg/ml ; 3.11 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.04
Solubility :	127.0 mg/ml ; 1.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P261-P272-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P333+P313	UN#:	N/A
Hazard Statements:	H316-H320-H317	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine