4-Sulfo-1,8-naphthalic Anhydride Potassium Salt

Introduction

CAS No. :	71501-16-1	MDL No. :	MFCD00012097
Formula :	C12H5KO6S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WOHXJVJXAWXEQP-UHFFFAOYSA-M
M.W :	316.33	Pubchem ID :	16211743
Synonyms :		Chemical Name :	4-Sulfo-1,8-naphthalic Anhydride Potassium Salt

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.7
TPSA :	108.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.89
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	-0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.382 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.21 mg/ml ; 0.000664 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.102 mg/ml ; 0.000323 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

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

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