3-(4-Methoxyphenyl)-5-(piperidin-3-yl)-1,2,4-oxadiazole hydrochloride

Introduction

CAS No. :	851882-54-7	MDL No. :	N/A
Formula :	C14H18ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IEXNCJZGIPRZPM-UHFFFAOYSA-N
M.W :	295.76	Pubchem ID :	66679001
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.99
TPSA :	60.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0749 mg/ml ; 0.000253 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0681 mg/ml ; 0.00023 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00558 mg/ml ; 0.0000189 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.38

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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