Compound information

Natural Products
NACP120768
Molecular Formula
C16H11NO2
Molecular Weight
249.078978592 g/mol
Structure
IUPAC Name
1-(4-phenylphenyl)pyrrole-2,5-dione
InChI
InChI=1S/C16H11NO2/c18-15-10-11-16(19)17(15)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H
InChI Key
RXWKCYQPTDVVSI-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)N1C=2C=CC(=CC2)C=3C=CC=CC3
CAS
SuperClass
Benzenoids
Class
Benzene and substituted derivatives
SubClass
Biphenyls and derivatives
Source
CNP0466377

Warheads

Acrylamide
Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 19 Ring Count 3
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 2.573
LogS -5.102 LogD 3.153


Absorption

Property Value Property Value
Pgp inhibitor 0.106 Pgp substrate 0.934
HIA 0.964 F20 % 0.994
F30 % 0.783 Caco-2 -4.678
MDCK -4.28


Distribution

Property Value Property Value
BBB Penetration 0.26 PPB 88.182
VD 0.401 Fu 1.652


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.954 CYP1A2 substrate 0.624
CYP2A6 substrate 0.402 CYP2B6 substrate 0.727
CYP2C19 inhibitor 0.35 CYP2C19 substrate 0.729
CYP2C8 substrate 0.68 CYP2C9 inhibitor 0.644
CYP2C9 substrate 0.019 CYP2D6 inhibitor 0.028
CYP2D6 substrate 0.262 CYP2E1 substrate 0.623
CYP3A4 inhibitor 0.02 CYP3A4 substrate 0.918


Excretion

Property Value Property Value
T1/2 0.358 CL 1.938


Toxicity

Property Value Property Value
hERG Blockers 0.016 Hepatotoxicity 0.25
Mutagenicity 0.872 Rat Oral Acute Toxicity 0.54
FDAMDD 0.218 Skin Sensitization 0.61
Carcinogenicity 0.944 Eye Corrosion 0.001
Eye Irritation 0.907 Respiratory Toxicity 0.118


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.507 IGC50 4.304
LC50FM 5.926 LC50DM 5.012


Tox21 Pathway

Property Value Property Value
NR-AR 0.497 NR-AR-LBD 0.46
NR-AhR 0.756 NR-Aromatase 0.585
NR-ER 0.813 NR-ER-LBD 0.698
NR-PPAR-gamma 0.882 SR-ARE 0.929
SR-ATAD5 0.649 SR-HSE 0.845
SR-MMP 0.921 SR-p53 0.862


Similar covalent inhibitors

CI002726

Similarity Score: 1.00

CI002200

Similarity Score: 0.74

CI002717

Similarity Score: 0.68

CI002725

Similarity Score: 0.68

CI002708

Similarity Score: 0.56

CI002714

Similarity Score: 0.56

CI002718

Similarity Score: 0.56

CI002721

Similarity Score: 0.56

CI002730

Similarity Score: 0.56

CI002740

Similarity Score: 0.56

CI002682

Similarity Score: 0.54

CI002723

Similarity Score: 0.53

CI002711

Similarity Score: 0.52

CI002742

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.