3,6-Bis(dimethylamino)-9-(2-(methoxycarbonyl)phenyl)xanthylium perchlorate

Introduction

CAS No. :	115532-50-8	MDL No. :	MFCD00274460
Formula :	C25H25ClN2O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PFYWPQMAWCYNGW-UHFFFAOYSA-M
M.W :	500.93	Pubchem ID :	11755725
Synonyms :	T668;TMRM Perchlorate;TMR methyl ester;TMRM;Tetramethylrhodamine methyl ester (perchlorate)	Chemical Name :	3,6-Bis(dimethylamino)-9-(2-(methoxycarbonyl)phenyl)xanthylium perchlorate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	131.86
TPSA :	120.19 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.13
Log Po/w (WLOGP) :	5.67
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.9
Solubility :	0.000063 mg/ml ; 0.000000126 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.44
Solubility :	0.00000183 mg/ml ; 0.0000000037 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.96
Solubility :	0.00000547 mg/ml ; 0.0000000109 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.68

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

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