128-09-6 1-Chloropyrrolidine-2,5-dione

Introduction

CAS No. :	128-09-6	MDL No. :	MFCD00005511
Formula :	C4H4ClNO2	Boiling Point :	-
Linear Structure Formula :	C4NH4(O)2Cl	InChI Key :	JRNVZBWKYDBUCA-UHFFFAOYSA-N
M.W :	133.53	Pubchem ID :	31398
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.23
TPSA :	37.38 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	-0.24
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	40.6 mg/ml ; 0.304 mol/l
Class :	Very soluble
Log S (Ali) :	-0.09
Solubility :	109.0 mg/ml ; 0.818 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	27.6 mg/ml ; 0.207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P270-P271-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P390-P391-P403+P233-P405-P406-P501	UN#:	3261
Hazard Statements:	H290-H302-H314-H335-H410	Packing Group:	Ⅱ
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