1-(Cyclobutylmethyl)piperazine

Introduction

CAS No. :	82534-54-1	MDL No. :	MFCD04605372
Formula :	C9H18N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LYIJMNZARQYLPL-UHFFFAOYSA-N
M.W :	154.25	Pubchem ID :	952318
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.68
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	9.19 mg/ml ; 0.0596 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	24.7 mg/ml ; 0.16 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	3.49 mg/ml ; 0.0226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P280-P305+P351+P338-P310-P370+P378-P403+P235-P501	UN#:	2735
Hazard Statements:	H227-H318	Packing Group:	Ⅲ
GHS Pictogram:

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