5-(2,6-Dichlorophenyl)-2-((2,4-difluorophenyl)thio)-6H-pyrimido[1,6-b]pyridazin-6-one

Introduction

CAS No. :	209410-46-8	MDL No. :	MFCD09834070
Formula :	C19H9Cl2F2N3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VEPKQEUBKLEPRA-UHFFFAOYSA-N
M.W :	436.26	Pubchem ID :	3038525
Synonyms :	VX-745	Chemical Name :	5-(2,6-Dichlorophenyl)-2-((2,4-difluorophenyl)thio)-6H-pyrimido[1,6-b]pyridazin-6-one

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.19
TPSA :	72.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	5.07
Log Po/w (WLOGP) :	6.33
Log Po/w (MLOGP) :	5.87
Log Po/w (SILICOS-IT) :	5.64
Consensus Log Po/w :	5.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.12
Solubility :	0.000329 mg/ml ; 0.000000754 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.34
Solubility :	0.000201 mg/ml ; 0.000000461 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.86
Solubility :	0.000000599 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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