N-(Benzo[d]thiazol-2-yl)-4-((2-hydroxy-3-methoxybenzyl)amino)benzenesulfonamide

Introduction

CAS No. :	1532593-30-8	MDL No. :	MFCD28167822
Formula :	C21H19N3O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWHBVKBNNRYMIN-UHFFFAOYSA-N
M.W :	441.52	Pubchem ID :	70701426
Synonyms :		Chemical Name :	N-(Benzo[d]thiazol-2-yl)-4-((2-hydroxy-3-methoxybenzyl)amino)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.1
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	119.04
TPSA :	137.17 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	4.33
Log Po/w (WLOGP) :	4.97
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.36
Solubility :	0.00192 mg/ml ; 0.00000435 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.93
Solubility :	0.0000525 mg/ml ; 0.000000119 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.87
Solubility :	0.0000059 mg/ml ; 0.0000000134 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.25

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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