4,6-Bis(3,5-di(pyridin-3-yl)phenyl)-2-methylpyrimidine

Introduction

CAS No. :	925425-96-3	MDL No. :	MFCD28369280
Formula :	C37H26N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XIVCFIYEIZBYMX-UHFFFAOYSA-N
M.W :	554.64	Pubchem ID :	58556437
Synonyms :

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	42
Fraction Csp3 :	0.03
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	170.79
TPSA :	77.34 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.16
Log Po/w (XLOGP3) :	6.15
Log Po/w (WLOGP) :	8.37
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	8.28
Consensus Log Po/w :	5.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.48
Solubility :	0.0000184 mg/ml ; 0.0000000331 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.56
Solubility :	0.0000154 mg/ml ; 0.0000000277 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-15.41
Solubility :	0.0 mg/ml ; 3.91e-16 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.76

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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