Sodium pyrene-1,3,6,8-tetrasulfonate

Introduction

CAS No. :	59572-10-0	MDL No. :	MFCD00042029
Formula :	C16H6Na4O12S4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UZBIRLJMURQVMX-UHFFFAOYSA-J
M.W :	610.43	Pubchem ID :	101082
Synonyms :		Chemical Name :	Sodium pyrene-1,3,6,8-tetrasulfonate

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.18
TPSA :	262.32 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) :	-10.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-53.59
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	-1.8
Consensus Log Po/w :	-9.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.121 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (Ali) :	-5.08
Solubility :	0.00507 mg/ml ; 0.0000083 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.101 mg/ml ; 0.000166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

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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