Benzo[c][1,2,5]oxadiazol-5-yl(piperidin-1-yl)methanone

Introduction

CAS No. :	211735-76-1	MDL No. :	MFCD00831010
Formula :	C12H13N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFVRBYKKGGDPAJ-UHFFFAOYSA-N
M.W :	231.25	Pubchem ID :	4118151
Synonyms :	CX-691;Org24448	Chemical Name :	Benzo[c][1,2,5]oxadiazol-5-yl(piperidin-1-yl)methanone

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.92
TPSA :	59.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.791 mg/ml ; 0.00342 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	1.08 mg/ml ; 0.00467 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.139 mg/ml ; 0.0006 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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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