2,4,6-Tris(4-methoxyphenyl)pyrylium tetrafluoroborate

Introduction

CAS No. :	580-34-7	MDL No. :	MFCD00160229
Formula :	C26H23BF4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJRLSVSVMPBGBH-UHFFFAOYSA-N
M.W :	486.26	Pubchem ID :	11081422
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	129.08
TPSA :	40.83 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.33
Log Po/w (WLOGP) :	9.57
Log Po/w (MLOGP) :	3.77
Log Po/w (SILICOS-IT) :	4.66
Consensus Log Po/w :	5.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.58
Solubility :	0.0000127 mg/ml ; 0.0000000261 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.01
Solubility :	0.0000047 mg/ml ; 0.0000000097 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.67
Solubility :	0.00000105 mg/ml ; 0.0000000021 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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