Compound information

Natural Products
ZC11061
Molecular Formula
C8H12N2O2
Molecular Weight
168.089877624 g/mol
Structure
IUPAC Name
1-(4-aminobutyl)pyrrole-2,5-dione
InChI
InChI=1S/C8H12N2O2/c9-5-1-2-6-10-7(11)3-4-8(10)12/h3-4H,1-2,5-6,9H2
InChI Key
PBDFRUDGHBFXII-UHFFFAOYSA-N
SMILES
NCCCCN1C(=O)C=CC1=O
Source
ZINC000095630318

Warheads

Acrylamide
Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 12 Ring Count 1
Heteroatom Count 4 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 63.4 Å2 LogP -0.631
LogS -0.272 LogD -0.854


Absorption

Property Value Property Value
Pgp inhibitor 0.029 Pgp substrate 0.712
HIA 0.741 F20 % 0.989
F30 % 0.378 Caco-2 -4.803
MDCK -5.481


Distribution

Property Value Property Value
BBB Penetration 0.869 PPB 34.716
VD 0.851 Fu 0.2


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.091 CYP1A2 substrate 0.608
CYP2A6 substrate 0.578 CYP2B6 substrate 0.529
CYP2C19 inhibitor 0.04 CYP2C19 substrate 0.447
CYP2C8 substrate 0.518 CYP2C9 inhibitor 0.028
CYP2C9 substrate 0.013 CYP2D6 inhibitor 0.012
CYP2D6 substrate 0.243 CYP2E1 substrate 0.753
CYP3A4 inhibitor 0.004 CYP3A4 substrate 0.176


Excretion

Property Value Property Value
T1/2 0.839 CL 5.387


Toxicity

Property Value Property Value
hERG Blockers 0.008 Hepatotoxicity 0.106
Mutagenicity 0.014 Rat Oral Acute Toxicity 0.386
FDAMDD 0.245 Skin Sensitization 0.976
Carcinogenicity 0.208 Eye Corrosion 0.96
Eye Irritation 0.959 Respiratory Toxicity 0.121


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.105 IGC50 2.558
LC50FM 2.189 LC50DM 3.64


Tox21 Pathway

Property Value Property Value
NR-AR 0.1 NR-AR-LBD 0.262
NR-AhR 0.004 NR-Aromatase 0.111
NR-ER 0.216 NR-ER-LBD 0.356
NR-PPAR-gamma 0.681 SR-ARE 0.87
SR-ATAD5 0.511 SR-HSE 0.877
SR-MMP 0.024 SR-p53 0.716


Similar covalent inhibitors

CI002724

Similarity Score: 0.76

CI002731

Similarity Score: 0.73

CI002153

Similarity Score: 0.59

CI002748

Similarity Score: 0.59

CI002665

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.