2,4,6-Triphenylpyrylium tetrafluoroborate

Introduction

CAS No. :	448-61-3	MDL No. :	MFCD00012001
Formula :	C23H17BF4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQYPWMWEJGDSTF-UHFFFAOYSA-N
M.W :	396.19	Pubchem ID :	9930615
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	109.61
TPSA :	13.14 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.41
Log Po/w (WLOGP) :	9.54
Log Po/w (MLOGP) :	5.02
Log Po/w (SILICOS-IT) :	4.55
Consensus Log Po/w :	5.31

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.38
Solubility :	0.0000166 mg/ml ; 0.0000000418 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.52
Solubility :	0.0000121 mg/ml ; 0.0000000304 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.35
Solubility :	0.00000179 mg/ml ; 0.0000000045 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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