Compound information

Natural Products
ZC1075905
Molecular Formula
C13H21NO2
Molecular Weight
223.157228912 g/mol
Structure
IUPAC Name
1-nonylpyrrole-2,5-dione
InChI
InChI=1S/C13H21NO2/c1-2-3-4-5-6-7-8-11-14-12(15)9-10-13(14)16/h9-10H,2-8,11H2,1H3
InChI Key
UNJAMUMWPRRGHF-UHFFFAOYSA-N
SMILES
CCCCCCCCCN1C(=O)C=CC1=O
Source
ZINC000001542861

Warheads

Acrylamide
Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 16 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 8
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 37.38 Å2 LogP 3.924
LogS -4.778 LogD 3.563


Absorption

Property Value Property Value
Pgp inhibitor 0.178 Pgp substrate 0.006
HIA 0.969 F20 % 0.612
F30 % 0.062 Caco-2 -4.612
MDCK -4.508


Distribution

Property Value Property Value
BBB Penetration 0.391 PPB 80.071
VD 0.519 Fu 1.223


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.601 CYP1A2 substrate 0.507
CYP2A6 substrate 0.452 CYP2B6 substrate 0.528
CYP2C19 inhibitor 0.419 CYP2C19 substrate 0.446
CYP2C8 substrate 0.515 CYP2C9 inhibitor 0.316
CYP2C9 substrate 0.015 CYP2D6 inhibitor 0.038
CYP2D6 substrate 0.123 CYP2E1 substrate 0.802
CYP3A4 inhibitor 0.253 CYP3A4 substrate 0.088


Excretion

Property Value Property Value
T1/2 0.592 CL 4.505


Toxicity

Property Value Property Value
hERG Blockers 0.393 Hepatotoxicity 0.501
Mutagenicity 0.002 Rat Oral Acute Toxicity 0.064
FDAMDD 0.194 Skin Sensitization 0.919
Carcinogenicity 0.218 Eye Corrosion 0.557
Eye Irritation 0.942 Respiratory Toxicity 0.093


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.464 IGC50 4.631
LC50FM 5.01 LC50DM 4.339


Tox21 Pathway

Property Value Property Value
NR-AR 0.151 NR-AR-LBD 0.226
NR-AhR 0.008 NR-Aromatase 0.462
NR-ER 0.245 NR-ER-LBD 0.365
NR-PPAR-gamma 0.817 SR-ARE 0.813
SR-ATAD5 0.504 SR-HSE 0.913
SR-MMP 0.278 SR-p53 0.756


Similar covalent inhibitors

CI002153

Similarity Score: 1.00

CI002748

Similarity Score: 1.00

CI002710

Similarity Score: 0.79

CI002731

Similarity Score: 0.77

CI002724

Similarity Score: 0.73

CI002705

Similarity Score: 0.70

CI002058

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.