(H-Cys-OMe)2.2HCl

Introduction

CAS No. :	32854-09-4	MDL No. :	MFCD00012490
Formula :	C8H18Cl2N2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	341.28	Pubchem ID :	-
Synonyms :	Dimethyl 3,3'-disulfanediyl(2R,2'R)-bis(2-aminopropanoate) dihydrochloride

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.67
TPSA :	155.24 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	1.21 mg/ml ; 0.00353 mol/l
Class :	Soluble
Log S (Ali) :	-4.61
Solubility :	0.00845 mg/ml ; 0.0000247 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.45
Solubility :	122.0 mg/ml ; 0.359 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.63

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:

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