rel-(2S,2'S)-4,4'-Disulfanediylbis(2-aminobutanoic acid)

Introduction

CAS No. :	870-93-9	MDL No. :	MFCD00069587
Formula :	C8H16N2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTVZLYBCZNMWCF-UHFFFAOYSA-N
M.W :	268.35	Pubchem ID :	10010
Synonyms :		Chemical Name :	rel-(2S,2'S)-4,4'-Disulfanediylbis(2-aminobutanoic acid)

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	64.71
TPSA :	177.24 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) :	-11.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	-5.56
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	-5.14
Log Po/w (SILICOS-IT) :	-0.62
Consensus Log Po/w :	-2.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.59
Solubility :	105000.0 mg/ml ; 392.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.5
Solubility :	84200.0 mg/ml ; 314.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.15
Solubility :	380.0 mg/ml ; 1.42 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.42

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