Butyl piperazine-1-carboxylate

Introduction

CAS No. :	50606-32-1	MDL No. :	MFCD18431655
Formula :	C9H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AILAQOYFPLQIFN-UHFFFAOYSA-N
M.W :	186.25	Pubchem ID :	21963126
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.46
TPSA :	41.57 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	14.2 mg/ml ; 0.0761 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	12.6 mg/ml ; 0.0674 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	3.99 mg/ml ; 0.0214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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