Compound information

Natural Products
ZC60845
Molecular Formula
C10H15NO3
Molecular Weight
197.10519334 g/mol
Structure
IUPAC Name
1-(6-hydroxyhexyl)pyrrole-2,5-dione
InChI
InChI=1S/C10H15NO3/c12-8-4-2-1-3-7-11-9(13)5-6-10(11)14/h5-6,12H,1-4,7-8H2
InChI Key
SVMIVBMALOISKL-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)N1CCCCCCO
Source
ZINC000038885195

Warheads

Acrylamide
Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 14 Ring Count 1
Heteroatom Count 4 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 57.61 Å2 LogP 0.541
LogS -1.794 LogD 0.329


Absorption

Property Value Property Value
Pgp inhibitor 0.109 Pgp substrate 0.147
HIA 0.58 F20 % 0.889
F30 % 0.009 Caco-2 -4.755
MDCK -4.506


Distribution

Property Value Property Value
BBB Penetration 0.754 PPB 58.595
VD 0.52 Fu 0.382


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.139 CYP1A2 substrate 0.51
CYP2A6 substrate 0.472 CYP2B6 substrate 0.535
CYP2C19 inhibitor 0.116 CYP2C19 substrate 0.406
CYP2C8 substrate 0.516 CYP2C9 inhibitor 0.099
CYP2C9 substrate 0.012 CYP2D6 inhibitor 0.015
CYP2D6 substrate 0.102 CYP2E1 substrate 0.702
CYP3A4 inhibitor 0.027 CYP3A4 substrate 0.084


Excretion

Property Value Property Value
T1/2 0.789 CL 6.228


Toxicity

Property Value Property Value
hERG Blockers 0.015 Hepatotoxicity 0.3
Mutagenicity 0.002 Rat Oral Acute Toxicity 0.113
FDAMDD 0.207 Skin Sensitization 0.971
Carcinogenicity 0.2 Eye Corrosion 0.372
Eye Irritation 0.978 Respiratory Toxicity 0.024


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.246 IGC50 2.76
LC50FM 2.505 LC50DM 3.095


Tox21 Pathway

Property Value Property Value
NR-AR 0.09 NR-AR-LBD 0.248
NR-AhR 0.005 NR-Aromatase 0.196
NR-ER 0.211 NR-ER-LBD 0.344
NR-PPAR-gamma 0.738 SR-ARE 0.828
SR-ATAD5 0.521 SR-HSE 0.891
SR-MMP 0.082 SR-p53 0.732


Similar covalent inhibitors

CI002731

Similarity Score: 0.77

CI002724

Similarity Score: 0.73

CI002153

Similarity Score: 0.63

CI002748

Similarity Score: 0.63

CI002710

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.