(Z-Cys-OH)2

Introduction

CAS No. :	6968-11-2	MDL No. :	MFCD00022030
Formula :	C22H24N2O8S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	508.56	Pubchem ID :	-
Synonyms :	(Z-Cys-OH)2

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.27
Num. rotatable bonds :	17
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	126.84
TPSA :	201.86 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	2.2

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0876 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (Ali) :	-6.48
Solubility :	0.000169 mg/ml ; 0.000000333 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00651 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.39

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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