N-(Benzo[d][1,3]dioxol-5-yl)-2-(N-(5-chloro-2-methoxyphenyl)phenylsulfonamido)acetamide

Introduction

CAS No. :	333745-53-2	MDL No. :	MFCD02578482
Formula :	C22H19ClN2O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZGYSGIYKAVUVOR-UHFFFAOYSA-N
M.W :	474.91	Pubchem ID :	1000980
Synonyms :		Chemical Name :	N-(Benzo[d][1,3]dioxol-5-yl)-2-(N-(5-chloro-2-methoxyphenyl)phenylsulfonamido)acetamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.86
TPSA :	102.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00332 mg/ml ; 0.000007 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.79
Solubility :	0.000764 mg/ml ; 0.00000161 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.44
Solubility :	0.0000171 mg/ml ; 0.000000036 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.63

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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