1-Isopropylpiperazin-2-one hydrochloride

Introduction

CAS No. :	1187928-58-0	MDL No. :	MFCD09701326
Formula :	C7H15ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HIFDYRWGLLLRHF-UHFFFAOYSA-N
M.W :	178.66	Pubchem ID :	53407224
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.34
TPSA :	32.34 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	8.5 mg/ml ; 0.0476 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	19.7 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	15.4 mg/ml ; 0.0863 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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