2,5-Dioxopyrrolidin-1-yl 4-(3-(trifluoromethyl)-3H-diazirin-3-yl)benzoate

Introduction

CAS No. :	87736-89-8	MDL No. :	MFCD01075064
Formula :	C13H8F3N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INRPFQHJCXWTGK-UHFFFAOYSA-N
M.W :	327.22	Pubchem ID :	13063207
Synonyms :		Chemical Name :	2,5-Dioxopyrrolidin-1-yl 4-(3-(trifluoromethyl)-3H-diazirin-3-yl)benzoate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.48
TPSA :	88.4 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.397 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.143 mg/ml ; 0.000438 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.097 mg/ml ; 0.000296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.83

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	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