2-(6-(4-(2-Chloro-5-fluorophenoxy)piperidin-1-yl)pyridazin-3-yl)-5-methyl-1,3,4-oxadiazole

Introduction

CAS No. :	944808-88-2	MDL No. :	MFCD11976899
Formula :	C18H17ClFN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WFOFPVXMPTVOTJ-UHFFFAOYSA-N
M.W :	389.81	Pubchem ID :	16732433
Synonyms :		Chemical Name :	2-(6-(4-(2-Chloro-5-fluorophenoxy)piperidin-1-yl)pyridazin-3-yl)-5-methyl-1,3,4-oxadiazole

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.72
TPSA :	77.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0134 mg/ml ; 0.0000345 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.47
Solubility :	0.0132 mg/ml ; 0.0000338 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.6
Solubility :	0.0000972 mg/ml ; 0.000000249 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

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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