(Z)-N-(3-Bromo-4-fluorophenyl)-N'-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carbox

Introduction

CAS No. :	1204669-58-8	MDL No. :	MFCD26142934
Formula :	C11H13BrFN7O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBKMWOJEPMPVTQ-UHFFFAOYSA-N
M.W :	438.23	Pubchem ID :	135564890
Synonyms :	INCB 024360	Chemical Name :	(Z)-N-(3-Bromo-4-fluorophenyl)-N'-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboxamidine

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	8
Num. H-bond acceptors :	10.0
Num. H-bond donors :	5.0
Molar Refractivity :	88.75
TPSA :	176.14 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	-0.84
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.681 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.0441 mg/ml ; 0.000101 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.0155 mg/ml ; 0.0000353 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.62

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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