Ethyl morpholine-2-carboxylate

Introduction

CAS No. :	135782-25-1	MDL No. :	MFCD08751336
Formula :	C7H13NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PTWKMUDNOPBYJO-UHFFFAOYSA-N
M.W :	159.18	Pubchem ID :	15651197
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.74
TPSA :	47.56 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	-0.84
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	54.5 mg/ml ; 0.343 mol/l
Class :	Very soluble
Log S (Ali) :	-0.28
Solubility :	83.5 mg/ml ; 0.525 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	15.2 mg/ml ; 0.0955 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
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