(S)-Methyl 5-oxopiperazine-2-carboxylate

Introduction

CAS No. :	1191885-41-2	MDL No. :	MFCD13186761
Formula :	C6H10N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KLAVLUWNPFSXTG-BYPYZUCNSA-N
M.W :	158.16	Pubchem ID :	44520133
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.76
TPSA :	67.43 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) :	-8.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	-1.13
Log Po/w (WLOGP) :	-2.51
Log Po/w (MLOGP) :	-1.38
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	-0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.02
Solubility :	167.0 mg/ml ; 1.06 mol/l
Class :	Highly soluble
Log S (Ali) :	0.21
Solubility :	254.0 mg/ml ; 1.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.81
Solubility :	24.2 mg/ml ; 0.153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-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