2-(4-(1,3,4-Oxadiazol-2-yl)phenyl)-N-(3-methoxy-5-methylpyrazin-2-yl)pyridine-3-sulfonamide

Introduction

CAS No. :	186497-07-4	MDL No. :	MFCD09955343
Formula :	C19H16N6O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJHHZXWJVIEFGJ-UHFFFAOYSA-N
M.W :	424.43	Pubchem ID :	9910224
Synonyms :	ZD4054	Chemical Name :	2-(4-(1,3,4-Oxadiazol-2-yl)phenyl)-N-(3-methoxy-5-methylpyrazin-2-yl)pyridine-3-sulfonamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.11
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.13
TPSA :	141.37 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.121 mg/ml ; 0.000286 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.0421 mg/ml ; 0.0000991 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.69
Solubility :	0.00000863 mg/ml ; 0.0000000203 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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