N,N'-Diacetyl-L-Cystine

Introduction

CAS No. :	5545-17-5	MDL No. :	MFCD00152053
Formula :	C10H16N2O6S2	Boiling Point :	-
Linear Structure Formula :	(CH3CONHCH(CH2S)COOH)2	InChI Key :	YTPQSLLEROSACP-YUMQZZPRSA-N
M.W :	324.37	Pubchem ID :	6995101
Synonyms :	DiNAC;(Ac-Cys-OH)2;N,N-Diacetylcystine;D-7193;D-7042;NSC 203780;N,N’-Diacetylcystine

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	74.91
TPSA :	183.4 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) :	-8.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	-0.45
Log Po/w (MLOGP) :	-1.05
Log Po/w (SILICOS-IT) :	-0.48
Consensus Log Po/w :	-0.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	43.4 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (Ali) :	-2.99
Solubility :	0.334 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.51
Solubility :	101.0 mg/ml ; 0.31 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

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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