Compound information

Natural Products
ZC72706
Molecular Formula
C10H8N2O2
Molecular Weight
188.058577496 g/mol
Structure
IUPAC Name
1-(4-pyridylmethyl)pyrrole-2,5-dione
InChI
InChI=1S/C10H8N2O2/c13-9-1-2-10(14)12(9)7-8-3-5-11-6-4-8/h1-6H,7H2
InChI Key
DLCDGDBHDUBEPC-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)N1Cc1ccncc1
Source
ZINC000013205156

Warheads

Acrylamide
Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 14 Ring Count 2
Heteroatom Count 4 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 50.27 Å2 LogP 0.487
LogS -1.749 LogD 0.089


Absorption

Property Value Property Value
Pgp inhibitor 0.051 Pgp substrate 0.008
HIA 0.961 F20 % 0.992
F30 % 0.859 Caco-2 -4.669
MDCK -4.453


Distribution

Property Value Property Value
BBB Penetration 0.999 PPB 52.165
VD 0.646 Fu 0.361


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.995 CYP1A2 substrate 0.633
CYP2A6 substrate 0.537 CYP2B6 substrate 0.621
CYP2C19 inhibitor 0.139 CYP2C19 substrate 0.741
CYP2C8 substrate 0.674 CYP2C9 inhibitor 0.863
CYP2C9 substrate 0.853 CYP2D6 inhibitor 0.061
CYP2D6 substrate 0.43 CYP2E1 substrate 0.606
CYP3A4 inhibitor 0.055 CYP3A4 substrate 0.746


Excretion

Property Value Property Value
T1/2 0.744 CL 5.703


Toxicity

Property Value Property Value
hERG Blockers 0.003 Hepatotoxicity 0.597
Mutagenicity 0.006 Rat Oral Acute Toxicity 0.736
FDAMDD 0.273 Skin Sensitization 0.995
Carcinogenicity 0.318 Eye Corrosion 0.003
Eye Irritation 0.92 Respiratory Toxicity 0.327


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.81 IGC50 3.32
LC50FM 2.58 LC50DM 3.705


Tox21 Pathway

Property Value Property Value
NR-AR 0.109 NR-AR-LBD 0.301
NR-AhR 0.042 NR-Aromatase 0.212
NR-ER 0.203 NR-ER-LBD 0.397
NR-PPAR-gamma 0.826 SR-ARE 0.903
SR-ATAD5 0.647 SR-HSE 0.932
SR-MMP 0.025 SR-p53 0.644


Similar covalent inhibitors

CI002722

Similarity Score: 0.71

CI002589

Similarity Score: 0.63

CI002741

Similarity Score: 0.59

CI002742

Similarity Score: 0.55



Similar covalent drugs

No similar covalent drugs found for this compound.