2,5-Dioxopyrrolidin-1-yl (2,2,2-trichloroethyl) carbonate

Introduction

CAS No. :	66065-85-8	MDL No. :	MFCD00075216
Formula :	C7H6Cl3NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WBZXNGAFYBGQFE-UHFFFAOYSA-N
M.W :	290.49	Pubchem ID :	4192178
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.04
TPSA :	72.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.66 mg/ml ; 0.00571 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.7 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	4.32 mg/ml ; 0.0149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-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