N-(Bis(4-methoxyphenyl)methyl)-6-oxo-2-(pyridazin-3-yl)-1,6-dihydropyrimidine-5-carboxamide

Introduction

CAS No. :	1187990-87-9	MDL No. :	MFCD22572348
Formula :	C24H21N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXLPERVDMILVIF-UHFFFAOYSA-N
M.W :	443.45	Pubchem ID :	44230662
Synonyms :		Chemical Name :	N-(Bis(4-methoxyphenyl)methyl)-6-oxo-2-(pyridazin-3-yl)-1,6-dihydropyrimidine-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.12
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	120.84
TPSA :	119.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0363 mg/ml ; 0.000082 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.5
Solubility :	0.014 mg/ml ; 0.0000315 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.55
Solubility :	0.00000124 mg/ml ; 0.0000000028 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.57

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

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