Compound information

Natural Products
ZC193983
Molecular Formula
C9H13NO2
Molecular Weight
167.094628656 g/mol
Structure
IUPAC Name
1-pentylpyrrole-2,5-dione
InChI
InChI=1S/C9H13NO2/c1-2-3-4-7-10-8(11)5-6-9(10)12/h5-6H,2-4,7H2,1H3
InChI Key
CZUQOPAKOZMIPQ-UHFFFAOYSA-N
SMILES
CCCCCN1C(=O)C=CC1=O
Source
ZINC000002547519

Warheads

Acrylamide
Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 12 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 37.38 Å2 LogP 1.944
LogS -2.714 LogD 1.227


Absorption

Property Value Property Value
Pgp inhibitor 0.184 Pgp substrate 0.005
HIA 0.964 F20 % 0.949
F30 % 0.284 Caco-2 -4.609
MDCK -4.497


Distribution

Property Value Property Value
BBB Penetration 0.993 PPB 82.416
VD 0.774 Fu 0.647


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.699 CYP1A2 substrate 0.581
CYP2A6 substrate 0.565 CYP2B6 substrate 0.523
CYP2C19 inhibitor 0.226 CYP2C19 substrate 0.431
CYP2C8 substrate 0.506 CYP2C9 inhibitor 0.342
CYP2C9 substrate 0.017 CYP2D6 inhibitor 0.02
CYP2D6 substrate 0.085 CYP2E1 substrate 0.781
CYP3A4 inhibitor 0.01 CYP3A4 substrate 0.237


Excretion

Property Value Property Value
T1/2 0.724 CL 6.131


Toxicity

Property Value Property Value
hERG Blockers 0.022 Hepatotoxicity 0.568
Mutagenicity 0.003 Rat Oral Acute Toxicity 0.672
FDAMDD 0.163 Skin Sensitization 0.976
Carcinogenicity 0.429 Eye Corrosion 0.914
Eye Irritation 0.981 Respiratory Toxicity 0.063


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.461 IGC50 3.435
LC50FM 3.233 LC50DM 3.705


Tox21 Pathway

Property Value Property Value
NR-AR 0.1 NR-AR-LBD 0.238
NR-AhR 0.005 NR-Aromatase 0.144
NR-ER 0.21 NR-ER-LBD 0.375
NR-PPAR-gamma 0.789 SR-ARE 0.862
SR-ATAD5 0.534 SR-HSE 0.895
SR-MMP 0.158 SR-p53 0.715


Similar covalent inhibitors

CI002153

Similarity Score: 0.95

CI002748

Similarity Score: 0.95

CI002724

Similarity Score: 0.76

CI002710

Similarity Score: 0.75

CI002731

Similarity Score: 0.73

CI002705

Similarity Score: 0.72

CI002058

Similarity Score: 0.54

CI002665

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.