trans-2-Methylmorpholine-3-carboxylic acid hydrochloride

Introduction

CAS No. :	1807882-36-5	MDL No. :	MFCD28101670
Formula :	C6H12ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RHSLKJXCSUYWPS-JBUOLDKXSA-N
M.W :	181.62	Pubchem ID :	84819364
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.38
TPSA :	58.56 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) :	-8.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.99
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	-2.71
Log Po/w (SILICOS-IT) :	-0.07
Consensus Log Po/w :	-0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.35
Solubility :	410.0 mg/ml ; 2.26 mol/l
Class :	Highly soluble
Log S (Ali) :	1.28
Solubility :	3490.0 mg/ml ; 19.2 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.06
Solubility :	159.0 mg/ml ; 0.873 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	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