4-(Bromomethyl)benzo[c][1,2,5]oxadiazole

Introduction

CAS No. :	32863-30-2	MDL No. :	MFCD00515010
Formula :	C7H5BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFUZQEBZOGPUBJ-UHFFFAOYSA-N
M.W :	213.03	Pubchem ID :	2795214
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.64
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.345 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.46 mg/ml ; 0.00686 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0333 mg/ml ; 0.000156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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