2-((4-((4-(tert-Butyl)phenyl)sulfonamido)-1-hydroxynaphthalen-2-yl)thio)acetic acid

Introduction

CAS No. :	518303-27-0	MDL No. :	N/A
Formula :	C22H23NO5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OPOQSWDNJPCXKP-UHFFFAOYSA-N
M.W :	445.55	Pubchem ID :	992590
Synonyms :		Chemical Name :	2-((4-((4-(tert-Butyl)phenyl)sulfonamido)-1-hydroxynaphthalen-2-yl)thio)acetic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.23
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	120.65
TPSA :	137.38 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	5.12
Log Po/w (WLOGP) :	5.71
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.76
Solubility :	0.000773 mg/ml ; 0.00000174 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.75
Solubility :	0.00000794 mg/ml ; 0.0000000178 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.97
Solubility :	0.0000476 mg/ml ; 0.000000107 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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