N-((2-Hydroxynaphthalen-1-yl)methylene)thiophene-2-sulfonamide

Introduction

CAS No. :	307543-71-1	MDL No. :	MFCD02332975
Formula :	C15H11NO3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	317.38	Pubchem ID :	-
Synonyms :	IRE1 Inhibitor I	Chemical Name :	N-((2-Hydroxynaphthalen-1-yl)methylene)thiophene-2-sulfonamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.11
TPSA :	103.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.0108 mg/ml ; 0.0000339 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.56
Solubility :	0.000872 mg/ml ; 0.00000275 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00165 mg/ml ; 0.00000521 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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