N,N'-(Disulfanediylbis(ethane-2,1-diyl))diacrylamide

Introduction

CAS No. :	60984-57-8	MDL No. :	MFCD00036225
Formula :	C10H16N2O2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DJVKJGIZQFBFGS-UHFFFAOYSA-N
M.W :	260.38	Pubchem ID :	100602
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	11
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.42
TPSA :	108.8 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	17.1 mg/ml ; 0.0658 mol/l
Class :	Very soluble
Log S (Ali) :	-2.58
Solubility :	0.68 mg/ml ; 0.00261 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.629 mg/ml ; 0.00242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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