Furan-2-yl(piperazin-1-yl)methanone hydrochloride

Introduction

CAS No. :	60548-09-6	MDL No. :	MFCD00236012
Formula :	C9H13ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FMFUHCXDFVDINI-UHFFFAOYSA-N
M.W :	216.66	Pubchem ID :	12289910
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.7
TPSA :	45.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.72 mg/ml ; 0.0125 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	7.32 mg/ml ; 0.0338 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.9 mg/ml ; 0.00879 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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