2,6-Dichlorophenolindophenol sodium salt xhydrate

Introduction

CAS No. :	1266615-56-8	MDL No. :	MFCD00150014
Formula :	C12H7Cl2NO2.xH2O.Na	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	308.09 (monohydrous basis)	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.6
TPSA :	61.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.26
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	-0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.073 mg/ml ; 0.000237 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0675 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.022 mg/ml ; 0.0000713 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.32

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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