Compound information

Natural Products
ZC59747
Molecular Formula
C8H11NO2
Molecular Weight
153.078978592 g/mol
Structure
IUPAC Name
1-butylpyrrole-2,5-dione
InChI
InChI=1S/C8H11NO2/c1-2-3-6-9-7(10)4-5-8(9)11/h4-5H,2-3,6H2,1H3
InChI Key
JNPCNDJVEUEFBO-UHFFFAOYSA-N
SMILES
CCCCN1C(=O)C=CC1=O
Source
ZINC000001677322

Warheads

Acrylamide
Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 11 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 37.38 Å2 LogP 1.308
LogS -2.225 LogD 0.9


Absorption

Property Value Property Value
Pgp inhibitor 0.139 Pgp substrate 0.004
HIA 0.965 F20 % 0.984
F30 % 0.58 Caco-2 -4.597
MDCK -4.523


Distribution

Property Value Property Value
BBB Penetration 0.998 PPB 86.5
VD 0.916 Fu 0.518


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.693 CYP1A2 substrate 0.596
CYP2A6 substrate 0.591 CYP2B6 substrate 0.54
CYP2C19 inhibitor 0.139 CYP2C19 substrate 0.462
CYP2C8 substrate 0.502 CYP2C9 inhibitor 0.165
CYP2C9 substrate 0.021 CYP2D6 inhibitor 0.019
CYP2D6 substrate 0.089 CYP2E1 substrate 0.775
CYP3A4 inhibitor 0.005 CYP3A4 substrate 0.34


Excretion

Property Value Property Value
T1/2 0.733 CL 6.62


Toxicity

Property Value Property Value
hERG Blockers 0.009 Hepatotoxicity 0.655
Mutagenicity 0.006 Rat Oral Acute Toxicity 0.799
FDAMDD 0.152 Skin Sensitization 0.988
Carcinogenicity 0.484 Eye Corrosion 0.956
Eye Irritation 0.983 Respiratory Toxicity 0.065


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.489 IGC50 3.348
LC50FM 2.889 LC50DM 3.617


Tox21 Pathway

Property Value Property Value
NR-AR 0.099 NR-AR-LBD 0.236
NR-AhR 0.005 NR-Aromatase 0.095
NR-ER 0.208 NR-ER-LBD 0.379
NR-PPAR-gamma 0.78 SR-ARE 0.859
SR-ATAD5 0.516 SR-HSE 0.889
SR-MMP 0.156 SR-p53 0.68


Similar covalent inhibitors

CI002153

Similarity Score: 0.83

CI002748

Similarity Score: 0.83

CI002724

Similarity Score: 0.71

CI002731

Similarity Score: 0.68

CI002710

Similarity Score: 0.66

CI002705

Similarity Score: 0.63

CI002058

Similarity Score: 0.57



Similar covalent drugs

No similar covalent drugs found for this compound.