Sodium 8-hydroxypyrene-1,3,6-trisulfonate

Introduction

CAS No. :	6358-69-6	MDL No. :	MFCD00037575
Formula :	C16H7Na3O10S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXXXUIKPSVVSAW-UHFFFAOYSA-K
M.W :	524.39	Pubchem ID :	61388
Synonyms :	HPTS;Solvent Green 7;NSC 97285;Pyranine concentrated;Japan Green No. 204;Green No. 204;Green 204;D & C Green no. 8;8-Hydroxypyrene-1,3,6-trisulfonic Acid (sodium salt)	Chemical Name :	Sodium 8-hydroxypyrene-1,3,6-trisulfonate

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.19
TPSA :	216.97 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) :	-8.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-41.03
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	-0.7
Consensus Log Po/w :	-6.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0753 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (Ali) :	-5.06
Solubility :	0.00454 mg/ml ; 0.00000866 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0622 mg/ml ; 0.000119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

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

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