2-(3,6-Bis(dimethylamino)xanthylium-9-yl)-5-carboxybenzoate

Introduction

CAS No. :	91809-66-4	MDL No. :	MFCD00269769
Formula :	C25H22N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMZMTOFQCVHHFB-UHFFFAOYSA-N
M.W :	430.45	Pubchem ID :	2762602
Synonyms :	5-Carboxytetramethylrhodamine	Chemical Name :	2-(3,6-Bis(dimethylamino)xanthylium-9-yl)-5-carboxybenzoate

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.16
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	123.95
TPSA :	97.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.53
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.0113 mg/ml ; 0.0000262 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.79
Solubility :	0.00706 mg/ml ; 0.0000164 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.61
Solubility :	0.000107 mg/ml ; 0.000000248 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.53

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

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