3-(4-(Bromomethyl)-3-fluorophenyl)-1,2,4-oxadiazole

Introduction

CAS No. :	1146699-64-0	MDL No. :	MFCD13181201
Formula :	C9H6BrFN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBKXTEJUTGXVJL-UHFFFAOYSA-N
M.W :	257.06	Pubchem ID :	57672367
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.53
TPSA :	38.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0949 mg/ml ; 0.000369 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.308 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00307 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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