Compound information

Natural Products
ZC1539
Molecular Formula
C10H8N2O4
Molecular Weight
220.048406736 g/mol
Structure
IUPAC Name
1-[2-(2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione
InChI
InChI=1S/C10H8N2O4/c13-7-1-2-8(14)11(7)5-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2
InChI Key
PUKLCKVOVCZYKF-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)N1CCN1C(=O)C=CC1=O
Source
ZINC000004203455

Warheads

Acrylamide
Acrylamide
Acrylamide
Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 16 Ring Count 2
Heteroatom Count 6 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 74.76 Å2 LogP 0.316
LogS -2.43 LogD -0.324


Absorption

Property Value Property Value
Pgp inhibitor 0.175 Pgp substrate 0.124
HIA 0.87 F20 % 0.974
F30 % 0.145 Caco-2 -5.13
MDCK -4.517


Distribution

Property Value Property Value
BBB Penetration 0.999 PPB 76.751
VD 0.983 Fu 0.763


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.339 CYP1A2 substrate 0.474
CYP2A6 substrate 0.26 CYP2B6 substrate 0.474
CYP2C19 inhibitor 0.217 CYP2C19 substrate 0.481
CYP2C8 substrate 0.424 CYP2C9 inhibitor 0.221
CYP2C9 substrate 0.049 CYP2D6 inhibitor 0.064
CYP2D6 substrate 0.165 CYP2E1 substrate 0.36
CYP3A4 inhibitor 0.052 CYP3A4 substrate 0.07


Excretion

Property Value Property Value
T1/2 0.832 CL 3.329


Toxicity

Property Value Property Value
hERG Blockers 0.051 Hepatotoxicity 0.434
Mutagenicity 0.064 Rat Oral Acute Toxicity 0.582
FDAMDD 0.665 Skin Sensitization 0.992
Carcinogenicity 0.887 Eye Corrosion 0.009
Eye Irritation 0.969 Respiratory Toxicity 0.118


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.777 IGC50 3.955
LC50FM -2.31 LC50DM 2.382


Tox21 Pathway

Property Value Property Value
NR-AR 0.159 NR-AR-LBD 0.726
NR-AhR 0.01 NR-Aromatase 0.36
NR-ER 0.212 NR-ER-LBD 0.538
NR-PPAR-gamma 0.911 SR-ARE 0.923
SR-ATAD5 0.71 SR-HSE 0.966
SR-MMP 0.637 SR-p53 0.951


Similar covalent inhibitors

CI002724

Similarity Score: 0.76

CI002731

Similarity Score: 0.72

CI002732

Similarity Score: 0.62

CI002058

Similarity Score: 0.58

CI002153

Similarity Score: 0.57

CI002748

Similarity Score: 0.57

CI002590

Similarity Score: 0.54

CI002722

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.