5-(Piperazin-1-yl)benzofuran-2-carboxamide

Introduction

CAS No. :	183288-46-2	MDL No. :	MFCD20486139
Formula :	C13H15N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LLRGOAFFRRUFBM-UHFFFAOYSA-N
M.W :	245.28	Pubchem ID :	9834719
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.67
TPSA :	71.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.43 mg/ml ; 0.00582 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.94 mg/ml ; 0.00793 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.102 mg/ml ; 0.000417 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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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