N-(1',2-Dihydroxy-[1,2'-binaphthalen]-4'-yl)-4-methoxybenzenesulfonamide

Introduction

CAS No. :	432001-19-9	MDL No. :	MFCD03141581
Formula :	C27H21NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDCJDYWGYVPBDO-UHFFFAOYSA-N
M.W :	471.52	Pubchem ID :	1324494
Synonyms :	TTI-101	Chemical Name :	N-(1',2-Dihydroxy-[1,2'-binaphthalen]-4'-yl)-4-methoxybenzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.04
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	134.54
TPSA :	104.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	5.83
Log Po/w (WLOGP) :	6.77
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	4.22
Consensus Log Po/w :	4.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.67
Solubility :	0.0001 mg/ml ; 0.000000213 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.79
Solubility :	0.00000765 mg/ml ; 0.0000000162 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.59
Solubility :	0.000000121 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.28

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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