1-(6-((6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)thio)benzo[d]thiazol-2-yl)-3-(2-morph

Introduction

CAS No. :	1116743-46-4	MDL No. :	MFCD25976852
Formula :	C25H23FN8O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODIUNTQOXRXOIV-UHFFFAOYSA-N
M.W :	550.63	Pubchem ID :	25182860
Synonyms :		Chemical Name :	1-(6-((6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)thio)benzo[d]thiazol-2-yl)-3-(2-morpholinoethyl)urea

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.24
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	147.24
TPSA :	163.11 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.24
Solubility :	0.00314 mg/ml ; 0.0000057 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.46
Solubility :	0.00019 mg/ml ; 0.000000344 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.15
Solubility :	0.00000393 mg/ml ; 0.0000000071 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.04

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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