Compound information

Natural Products
ZC61734
Molecular Formula
C7H9NO2
Molecular Weight
139.063328528 g/mol
Structure
IUPAC Name
1-propylpyrrole-2,5-dione
InChI
InChI=1S/C7H9NO2/c1-2-5-8-6(9)3-4-7(8)10/h3-4H,2,5H2,1H3
InChI Key
DABFKTHTXOELJF-UHFFFAOYSA-N
SMILES
CCCN1C(=O)C=CC1=O
Source
ZINC000001751808

Warheads

Acrylamide
Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 10 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 37.38 Å2 LogP 0.876
LogS -1.777 LogD 0.586


Absorption

Property Value Property Value
Pgp inhibitor 0.157 Pgp substrate 0.016
HIA 0.964 F20 % 0.988
F30 % 0.786 Caco-2 -4.611
MDCK -4.479


Distribution

Property Value Property Value
BBB Penetration 0.999 PPB 83.951
VD 0.941 Fu 0.428


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.598 CYP1A2 substrate 0.58
CYP2A6 substrate 0.519 CYP2B6 substrate 0.5
CYP2C19 inhibitor 0.131 CYP2C19 substrate 0.422
CYP2C8 substrate 0.5 CYP2C9 inhibitor 0.125
CYP2C9 substrate 0.021 CYP2D6 inhibitor 0.019
CYP2D6 substrate 0.104 CYP2E1 substrate 0.74
CYP3A4 inhibitor 0.004 CYP3A4 substrate 0.26


Excretion

Property Value Property Value
T1/2 0.726 CL 6.843


Toxicity

Property Value Property Value
hERG Blockers 0.003 Hepatotoxicity 0.698
Mutagenicity 0.008 Rat Oral Acute Toxicity 0.863
FDAMDD 0.149 Skin Sensitization 0.992
Carcinogenicity 0.613 Eye Corrosion 0.968
Eye Irritation 0.984 Respiratory Toxicity 0.053


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.44 IGC50 3.105
LC50FM 2.672 LC50DM 3.518


Tox21 Pathway

Property Value Property Value
NR-AR 0.102 NR-AR-LBD 0.257
NR-AhR 0.004 NR-Aromatase 0.082
NR-ER 0.204 NR-ER-LBD 0.382
NR-PPAR-gamma 0.769 SR-ARE 0.862
SR-ATAD5 0.503 SR-HSE 0.879
SR-MMP 0.119 SR-p53 0.646


Similar covalent inhibitors

CI002153

Similarity Score: 0.67

CI002748

Similarity Score: 0.67

CI002058

Similarity Score: 0.62

CI002724

Similarity Score: 0.62

CI002731

Similarity Score: 0.59

CI002710

Similarity Score: 0.53

CI002705

Similarity Score: 0.52

CI002732

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.