3-(3,5-Dibromo-4-hydroxyphenyl)-N-(4-phenoxybenzyl)-1,2,4-oxadiazole-5-carboxamide

Introduction

CAS No. :	1191252-49-9	MDL No. :	MFCD25977119
Formula :	C22H15Br2N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSFNLJXHXBIKDS-UHFFFAOYSA-N
M.W :	545.18	Pubchem ID :	135565181
Synonyms :		Chemical Name :	3-(3,5-Dibromo-4-hydroxyphenyl)-N-(4-phenoxybenzyl)-1,2,4-oxadiazole-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.05
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	121.16
TPSA :	97.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.23
Log Po/w (XLOGP3) :	5.46
Log Po/w (WLOGP) :	5.54
Log Po/w (MLOGP) :	3.38
Log Po/w (SILICOS-IT) :	4.79
Consensus Log Po/w :	4.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.75
Solubility :	0.0000976 mg/ml ; 0.000000179 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.26
Solubility :	0.0000297 mg/ml ; 0.0000000544 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.46
Solubility :	0.000000189 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.22

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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