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

Introduction

CAS No. :	30925-07-6	MDL No. :	MFCD00070399
Formula :	C6H14Cl2N2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	313.22	Pubchem ID :	-
Synonyms :	L-Cystine dihydrochloride	Chemical Name :	(2R,2'R)-3,3'-Disulfanediylbis(2-aminopropanoic acid) dihydrochloride

Physicochemical Properties

Num. heavy atoms :	16
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 :	69.03
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) :	-10.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-3.48
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	-5.14
Log Po/w (SILICOS-IT) :	-1.33
Consensus Log Po/w :	-1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.87
Solubility :	2330.0 mg/ml ; 7.45 mol/l
Class :	Highly soluble
Log S (Ali) :	0.34
Solubility :	682.0 mg/ml ; 2.18 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.95
Solubility :	2820.0 mg/ml ; 9.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.52

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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