(4-Methyl-6-phenylpyridazin-3-yl)(4-(pyrimidin-2-yl)piperazin-1-yl)methanone

Introduction

CAS No. :	1252608-59-5	MDL No. :	MFCD31544336
Formula :	C20H20N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTJHTEHADIHZJS-UHFFFAOYSA-N
M.W :	360.41	Pubchem ID :	50938773
Synonyms :		Chemical Name :	(4-Methyl-6-phenylpyridazin-3-yl)(4-(pyrimidin-2-yl)piperazin-1-yl)methanone

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	109.19
TPSA :	75.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.119 mg/ml ; 0.00033 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.307 mg/ml ; 0.000853 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.01
Solubility :	0.00035 mg/ml ; 0.000000971 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

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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