42333-78-8 2,4,6-Tri(4-pyridyl)-1,3,5-triazine

Introduction

CAS No. :	42333-78-8	MDL No. :	MFCD00129048
Formula :	C18H12N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CBMYFVSIIYILRH-UHFFFAOYSA-N
M.W :	312.33	Pubchem ID :	317666
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.52
TPSA :	77.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.118 mg/ml ; 0.000379 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.319 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.7
Solubility :	0.00000627 mg/ml ; 0.0000000201 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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