Compound information

Natural Products
ZC10205
Molecular Formula
C8H11NO3
Molecular Weight
169.073893212 g/mol
Structure
IUPAC Name
1-(4-hydroxybutyl)pyrrole-2,5-dione
InChI
InChI=1S/C8H11NO3/c10-6-2-1-5-9-7(11)3-4-8(9)12/h3-4,10H,1-2,5-6H2
InChI Key
NHJYOIVBSCPZMO-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)N1CCCCO
Source
ZINC000150022165

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 57.61 Å2 LogP -0.151
LogS -0.982 LogD -0.335


Absorption

Property Value Property Value
Pgp inhibitor 0.084 Pgp substrate 0.261
HIA 0.374 F20 % 0.923
F30 % 0.027 Caco-2 -4.745
MDCK -4.562


Distribution

Property Value Property Value
BBB Penetration 0.942 PPB 44.845
VD 0.719 Fu 0.246


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.027 CYP1A2 substrate 0.553
CYP2A6 substrate 0.523 CYP2B6 substrate 0.531
CYP2C19 inhibitor 0.06 CYP2C19 substrate 0.398
CYP2C8 substrate 0.512 CYP2C9 inhibitor 0.069
CYP2C9 substrate 0.011 CYP2D6 inhibitor 0.011
CYP2D6 substrate 0.078 CYP2E1 substrate 0.647
CYP3A4 inhibitor 0.006 CYP3A4 substrate 0.111


Excretion

Property Value Property Value
T1/2 0.782 CL 6.343


Toxicity

Property Value Property Value
hERG Blockers 0.007 Hepatotoxicity 0.511
Mutagenicity 0.007 Rat Oral Acute Toxicity 0.132
FDAMDD 0.228 Skin Sensitization 0.982
Carcinogenicity 0.251 Eye Corrosion 0.749
Eye Irritation 0.978 Respiratory Toxicity 0.039


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.2 IGC50 2.395
LC50FM 1.942 LC50DM 2.756


Tox21 Pathway

Property Value Property Value
NR-AR 0.092 NR-AR-LBD 0.255
NR-AhR 0.004 NR-Aromatase 0.095
NR-ER 0.209 NR-ER-LBD 0.34
NR-PPAR-gamma 0.71 SR-ARE 0.843
SR-ATAD5 0.518 SR-HSE 0.877
SR-MMP 0.043 SR-p53 0.682


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.