2,2-Bis((methoxycarbonyl)amino)acetic acid

Introduction

CAS No. :	110599-27-4	MDL No. :	MFCD10699144
Formula :	C6H10N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCXMXLOUCPJOLG-UHFFFAOYSA-N
M.W :	206.15	Pubchem ID :	13800747
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	41.68
TPSA :	113.96 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) :	-7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	-0.61
Log Po/w (WLOGP) :	-0.89
Log Po/w (MLOGP) :	-1.46
Log Po/w (SILICOS-IT) :	-1.99
Consensus Log Po/w :	-0.8

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	110.0 mg/ml ; 0.535 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	10.1 mg/ml ; 0.0488 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.43
Solubility :	561.0 mg/ml ; 2.72 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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:

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