4-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-((5-nitrothiazol-2-yl)thio)-1H-1,2,4-triazol-5(4H)-one

Introduction

CAS No. :	883065-90-5	MDL No. :	MFCD01313575
Formula :	C13H9N5O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFRLDZGQEZCCJZ-UHFFFAOYSA-N
M.W :	379.37	Pubchem ID :	2747117
Synonyms :	JNK Inhibitor X;c-Jun N-terminal Kinase Inhibitor X	Chemical Name :	4-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-((5-nitrothiazol-2-yl)thio)-1H-1,2,4-triazol-5(4H)-one

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.11
TPSA :	181.39 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0308 mg/ml ; 0.0000813 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.14
Solubility :	0.000274 mg/ml ; 0.000000722 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.174 mg/ml ; 0.000459 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.48

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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