Sodium 4-(3,6-bis(diethylamino)xanthylium-9-yl)benzene-1,3-disulfonate

Introduction

CAS No. :	3520-42-1	MDL No. :	MFCD00010180
Formula :	C27H29N2NaO7S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXQCTESRRZBPHJ-UHFFFAOYSA-M
M.W :	580.65	Pubchem ID :	9916275
Synonyms :		Chemical Name :	Sodium 4-(3,6-bis(diethylamino)xanthylium-9-yl)benzene-1,3-disulfonate

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.3
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	147.22
TPSA :	150.78 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-14.46
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	7.2
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.11
Solubility :	0.00452 mg/ml ; 0.00000778 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.82
Solubility :	0.000878 mg/ml ; 0.00000151 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.04
Solubility :	0.00000536 mg/ml ; 0.0000000092 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.35

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

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