N,N'-((Thiobis(ethane-2,1-diyl))bis(1,3,4-thiadiazole-5,2-diyl))bis(2-phenylacetamide)

Introduction

CAS No. :	314045-39-1	MDL No. :	MFCD01079848
Formula :	C24H24N6O2S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDJIPXYRSZHCFS-UHFFFAOYSA-N
M.W :	524.68	Pubchem ID :	3372016
Synonyms :		Chemical Name :	N,N'-((Thiobis(ethane-2,1-diyl))bis(1,3,4-thiadiazole-5,2-diyl))bis(2-phenylacetamide)

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.25
Num. rotatable bonds :	14
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	142.44
TPSA :	191.54 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	6.36
Consensus Log Po/w :	3.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.13
Solubility :	0.0039 mg/ml ; 0.00000743 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.68
Solubility :	0.0000109 mg/ml ; 0.0000000208 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.33
Solubility :	0.000000245 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.96

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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