8-(Phenylamino)naphthalene-1-sulfonic acid

Introduction

CAS No. :	82-76-8	MDL No. :	MFCD00003998
Formula :	C16H13NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FWEOQOXTVHGIFQ-UHFFFAOYSA-N
M.W :	299.34	Pubchem ID :	1369
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.35
TPSA :	74.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	4.91
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	3.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0172 mg/ml ; 0.0000573 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.71
Solubility :	0.00581 mg/ml ; 0.0000194 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.98
Solubility :	0.000313 mg/ml ; 0.00000104 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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