3-Pyrazolidinone hydrochloride

Introduction

CAS No. :	1752-88-1	MDL No. :	MFCD08594075
Formula :	C3H7ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HAYWTXQRYXYRAF-UHFFFAOYSA-N
M.W :	122.55	Pubchem ID :	2733712
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.02
TPSA :	41.13 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.19
Log Po/w (WLOGP) :	-0.95
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	-0.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	40.6 mg/ml ; 0.331 mol/l
Class :	Very soluble
Log S (Ali) :	-0.22
Solubility :	74.2 mg/ml ; 0.606 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	31.1 mg/ml ; 0.254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine