1-(Cyclopropylcarbonyl)piperazine

Introduction

CAS No. :	59878-57-8	MDL No. :	MFCD06369645
Formula :	C8H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KIALFUYSJAAJSU-UHFFFAOYSA-N
M.W :	154.21	Pubchem ID :	2064235
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.07
TPSA :	32.34 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) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	-0.48
Log Po/w (WLOGP) :	-1.0
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	67.1 mg/ml ; 0.435 mol/l
Class :	Very soluble
Log S (Ali) :	0.27
Solubility :	286.0 mg/ml ; 1.85 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	19.0 mg/ml ; 0.123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501	UN#:	3082
Hazard Statements:	H302-H317-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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