7-Cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-

Introduction

CAS No. :	233275-76-8	MDL No. :	MFCD22683821
Formula :	C19H17F2N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GOIFCXRIFSYPFG-UHFFFAOYSA-N
M.W :	397.38	Pubchem ID :	22609888
Synonyms :	MRK-409	Chemical Name :	7-Cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.32
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.23
TPSA :	83.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	3.83
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0175 mg/ml ; 0.0000441 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.38
Solubility :	0.0167 mg/ml ; 0.000042 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.91
Solubility :	0.00049 mg/ml ; 0.00000123 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

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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