Phenyl naphthalene-2-sulfonate

Introduction

CAS No. :	62141-80-4	MDL No. :	MFCD00424473
Formula :	C16H12O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMZOVRCWZOIZHH-UHFFFAOYSA-N
M.W :	284.33	Pubchem ID :	22646117
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.25
TPSA :	51.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	3.85
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	3.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0155 mg/ml ; 0.0000543 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.37
Solubility :	0.012 mg/ml ; 0.0000423 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.25
Solubility :	0.00016 mg/ml ; 0.000000561 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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