Sodium 2-((4-(diethylamino)phenyl)(4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene)methyl)benzene-1,4-

Introduction

CAS No. :	68238-36-8	MDL No. :	MFCD00867653
Formula :	C27H31N2NaO6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NLUFDZBOHMOBOE-UHFFFAOYSA-M
M.W :	566.66	Pubchem ID :	50108
Synonyms :	Patentblueviolet	Chemical Name :	Sodium 2-((4-(diethylamino)phenyl)(4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene)methyl)benzene-1,4-disulfonate

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	143.63
TPSA :	137.41 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-14.9
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	5.92
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.28
Solubility :	0.00297 mg/ml ; 0.00000525 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.2
Solubility :	0.000355 mg/ml ; 0.000000626 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.68
Solubility :	0.000117 mg/ml ; 0.000000207 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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