5-Methoxynaphthalene-1-sulfonamide

Introduction

CAS No. :	32327-46-1	MDL No. :	MFCD28125616
Formula :	C11H11NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVXIWLGEICSHPQ-UHFFFAOYSA-N
M.W :	237.28	Pubchem ID :	86280241
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.43
TPSA :	77.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.365 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.182 mg/ml ; 0.000768 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0399 mg/ml ; 0.000168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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