Methyl 3-(N-(2-methoxy-4-(phenylamino)phenyl)sulfamoyl)thiophene-2-carboxylate

Introduction

CAS No. :	1014691-61-2	MDL No. :	MFCD12828770
Formula :	C19H18N2O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDFKBGWLUHKMFY-UHFFFAOYSA-N
M.W :	418.49	Pubchem ID :	46233311
Synonyms :		Chemical Name :	Methyl 3-(N-(2-methoxy-4-(phenylamino)phenyl)sulfamoyl)thiophene-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.11
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	108.75
TPSA :	130.35 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	3.83
Log Po/w (WLOGP) :	4.98
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.00713 mg/ml ; 0.000017 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.26
Solubility :	0.000228 mg/ml ; 0.000000546 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.84
Solubility :	0.0000606 mg/ml ; 0.000000145 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.68

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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