2-(3-(2-Methoxy-4-nitrophenyl)-2-(4-nitrophenyl)-2H-tetrazol-3-ium-5-yl)-5-sulfobenzenesulfonate, so

Introduction

CAS No. :	193149-74-5	MDL No. :	MFCD09264687
Formula :	C20H13N6NaO11S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSIVTUIKYVGDCX-UHFFFAOYSA-M
M.W :	600.47	Pubchem ID :	9894947
Synonyms :	Water-Soluble Tetrazolium 8	Chemical Name :	2-(3-(2-Methoxy-4-nitrophenyl)-2-(4-nitrophenyl)-2H-tetrazol-3-ium-5-yl)-5-sulfobenzenesulfonate, sodium salt

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.05
Num. rotatable bonds :	8
Num. H-bond acceptors :	13.0
Num. H-bond donors :	0.0
Molar Refractivity :	130.61
TPSA :	266.62 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-15.06
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	-4.91
Consensus Log Po/w :	-2.35

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-5.66
Solubility :	0.00132 mg/ml ; 0.00000219 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.77
Solubility :	0.00000102 mg/ml ; 0.0000000017 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.118 mg/ml ; 0.000196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.79

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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