(R)-3-Isopropylpiperazine-2,5-dione

Introduction

CAS No. :	143673-66-9	MDL No. :	MFCD00210060
Formula :	C7H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IULFBTHVPRNQCG-ZCFIWIBFSA-N
M.W :	156.18	Pubchem ID :	736000
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.48
TPSA :	58.2 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	-1.5
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	25.9 mg/ml ; 0.166 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	22.8 mg/ml ; 0.146 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	5.57 mg/ml ; 0.0356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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