(2R,2'R)-3,3'-Disulfanediylbis(2-aminopropanoic acid)

Introduction

CAS No. :	56-89-3	MDL No. :	MFCD00064228
Formula :	C6H12N2O4S2	Boiling Point :	-
Linear Structure Formula :	(HOOCCH(NH2)CH2S)2	InChI Key :	-
M.W :	240.30	Pubchem ID :	-
Synonyms :	(–)-Cystine;NSC 13203;Cystine	Chemical Name :	(2R,2'R)-3,3'-Disulfanediylbis(2-aminopropanoic acid)

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	55.1
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) :	-11.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.51
Log Po/w (XLOGP3) :	-5.08
Log Po/w (WLOGP) :	-0.81
Log Po/w (MLOGP) :	-5.83
Log Po/w (SILICOS-IT) :	-1.33
Consensus Log Po/w :	-2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.33
Solubility :	51700.0 mg/ml ; 215.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.0
Solubility :	23900.0 mg/ml ; 99.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.95
Solubility :	2170.0 mg/ml ; 9.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.39

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:

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