Compound information

Natural Products
ZC762431
Molecular Formula
C12H19NO2
Molecular Weight
209.141578848 g/mol
Structure
IUPAC Name
1-octylpyrrole-2,5-dione
InChI
InChI=1S/C12H19NO2/c1-2-3-4-5-6-7-10-13-11(14)8-9-12(13)15/h8-9H,2-7,10H2,1H3
InChI Key
KIKBJYQCJJXCBZ-UHFFFAOYSA-N
SMILES
CCCCCCCCN1C(=O)C=CC1=O
Source
ZINC000001542860

Warheads

Acrylamide
Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 15 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 7
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 37.38 Å2 LogP 3.392
LogS -4.286 LogD 3.071


Absorption

Property Value Property Value
Pgp inhibitor 0.18 Pgp substrate 0.006
HIA 0.968 F20 % 0.776
F30 % 0.091 Caco-2 -4.612
MDCK -4.509


Distribution

Property Value Property Value
BBB Penetration 0.652 PPB 78.459
VD 0.576 Fu 1.068


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.684 CYP1A2 substrate 0.522
CYP2A6 substrate 0.483 CYP2B6 substrate 0.529
CYP2C19 inhibitor 0.374 CYP2C19 substrate 0.453
CYP2C8 substrate 0.514 CYP2C9 inhibitor 0.353
CYP2C9 substrate 0.014 CYP2D6 inhibitor 0.032
CYP2D6 substrate 0.108 CYP2E1 substrate 0.805
CYP3A4 inhibitor 0.125 CYP3A4 substrate 0.114


Excretion

Property Value Property Value
T1/2 0.615 CL 4.808


Toxicity

Property Value Property Value
hERG Blockers 0.295 Hepatotoxicity 0.469
Mutagenicity 0.002 Rat Oral Acute Toxicity 0.129
FDAMDD 0.186 Skin Sensitization 0.938
Carcinogenicity 0.265 Eye Corrosion 0.645
Eye Irritation 0.956 Respiratory Toxicity 0.082


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.477 IGC50 4.27
LC50FM 4.6 LC50DM 4.163


Tox21 Pathway

Property Value Property Value
NR-AR 0.129 NR-AR-LBD 0.229
NR-AhR 0.007 NR-Aromatase 0.368
NR-ER 0.23 NR-ER-LBD 0.365
NR-PPAR-gamma 0.808 SR-ARE 0.824
SR-ATAD5 0.514 SR-HSE 0.909
SR-MMP 0.239 SR-p53 0.759


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.