3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide

Introduction

CAS No. :	199666-03-0	MDL No. :	MFCD11040807
Formula :	C17H15N3O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDPBMCKQJOZAQX-UHFFFAOYSA-N
M.W :	421.45	Pubchem ID :	5282337
Synonyms :		Chemical Name :	3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.12
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.47
TPSA :	159.96 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 :	Yes
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	4.43
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.0139 mg/ml ; 0.000033 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.27
Solubility :	0.000225 mg/ml ; 0.000000534 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000605 mg/ml ; 0.00000144 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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