Compound information

Natural Products
ZC188218
Molecular Formula
C10H15NO2
Molecular Weight
181.11027872 g/mol
Structure
IUPAC Name
1-hexylpyrrole-2,5-dione
InChI
InChI=1S/C10H15NO2/c1-2-3-4-5-8-11-9(12)6-7-10(11)13/h6-7H,2-5,8H2,1H3
InChI Key
FBPVUBVZRPURIU-UHFFFAOYSA-N
SMILES
CCCCCCN1C(=O)C=CC1=O
Source
ZINC000002511871

Warheads

Acrylamide
Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 13 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 37.38 Å2 LogP 2.447
LogS -3.235 LogD 1.841


Absorption

Property Value Property Value
Pgp inhibitor 0.182 Pgp substrate 0.006
HIA 0.966 F20 % 0.93
F30 % 0.208 Caco-2 -4.611
MDCK -4.525


Distribution

Property Value Property Value
BBB Penetration 0.974 PPB 80.242
VD 0.683 Fu 0.777


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.739 CYP1A2 substrate 0.561
CYP2A6 substrate 0.543 CYP2B6 substrate 0.529
CYP2C19 inhibitor 0.272 CYP2C19 substrate 0.444
CYP2C8 substrate 0.508 CYP2C9 inhibitor 0.351
CYP2C9 substrate 0.014 CYP2D6 inhibitor 0.023
CYP2D6 substrate 0.092 CYP2E1 substrate 0.788
CYP3A4 inhibitor 0.023 CYP3A4 substrate 0.189


Excretion

Property Value Property Value
T1/2 0.694 CL 5.59


Toxicity

Property Value Property Value
hERG Blockers 0.064 Hepatotoxicity 0.523
Mutagenicity 0.002 Rat Oral Acute Toxicity 0.466
FDAMDD 0.184 Skin Sensitization 0.967
Carcinogenicity 0.358 Eye Corrosion 0.859
Eye Irritation 0.977 Respiratory Toxicity 0.069


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.449 IGC50 3.512
LC50FM 3.676 LC50DM 3.872


Tox21 Pathway

Property Value Property Value
NR-AR 0.103 NR-AR-LBD 0.24
NR-AhR 0.006 NR-Aromatase 0.207
NR-ER 0.214 NR-ER-LBD 0.374
NR-PPAR-gamma 0.793 SR-ARE 0.853
SR-ATAD5 0.534 SR-HSE 0.899
SR-MMP 0.176 SR-p53 0.738


Similar covalent inhibitors

CI002153

Similarity Score: 1.00

CI002748

Similarity Score: 1.00

CI002710

Similarity Score: 0.79

CI002731

Similarity Score: 0.77

CI002724

Similarity Score: 0.73

CI002705

Similarity Score: 0.70

CI002058

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.