Compound information

Natural Products
ZC1627076
Molecular Formula
C14H23NO2
Molecular Weight
237.172878976 g/mol
Structure
IUPAC Name
1-decylpyrrole-2,5-dione
InChI
InChI=1S/C14H23NO2/c1-2-3-4-5-6-7-8-9-12-15-13(16)10-11-14(15)17/h10-11H,2-9,12H2,1H3
InChI Key
PZQWVKKXPIZFHC-UHFFFAOYSA-N
SMILES
CCCCCCCCCCN1C(=O)C=CC1=O
Source
ZINC000001542862

Warheads

Acrylamide
Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 17 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 9
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 37.38 Å2 LogP 4.433
LogS -5.156 LogD 3.859


Absorption

Property Value Property Value
Pgp inhibitor 0.177 Pgp substrate 0.006
HIA 0.97 F20 % 0.447
F30 % 0.041 Caco-2 -4.613
MDCK -4.507


Distribution

Property Value Property Value
BBB Penetration 0.253 PPB 84.703
VD 0.487 Fu 1.42


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.499 CYP1A2 substrate 0.488
CYP2A6 substrate 0.421 CYP2B6 substrate 0.525
CYP2C19 inhibitor 0.455 CYP2C19 substrate 0.441
CYP2C8 substrate 0.517 CYP2C9 inhibitor 0.276
CYP2C9 substrate 0.016 CYP2D6 inhibitor 0.045
CYP2D6 substrate 0.134 CYP2E1 substrate 0.8
CYP3A4 inhibitor 0.4 CYP3A4 substrate 0.069


Excretion

Property Value Property Value
T1/2 0.561 CL 4.329


Toxicity

Property Value Property Value
hERG Blockers 0.461 Hepatotoxicity 0.514
Mutagenicity 0.002 Rat Oral Acute Toxicity 0.041
FDAMDD 0.209 Skin Sensitization 0.93
Carcinogenicity 0.179 Eye Corrosion 0.492
Eye Irritation 0.934 Respiratory Toxicity 0.111


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.395 IGC50 4.885
LC50FM 5.294 LC50DM 4.526


Tox21 Pathway

Property Value Property Value
NR-AR 0.172 NR-AR-LBD 0.225
NR-AhR 0.009 NR-Aromatase 0.576
NR-ER 0.263 NR-ER-LBD 0.374
NR-PPAR-gamma 0.827 SR-ARE 0.814
SR-ATAD5 0.489 SR-HSE 0.917
SR-MMP 0.335 SR-p53 0.744


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.