Compound information

Natural Products
ZC60800
Molecular Formula
C10H16N2O2
Molecular Weight
196.121177752 g/mol
Structure
IUPAC Name
1-(6-aminohexyl)pyrrole-2,5-dione
InChI
InChI=1S/C10H16N2O2/c11-7-3-1-2-4-8-12-9(13)5-6-10(12)14/h5-6H,1-4,7-8,11H2
InChI Key
HNWOYAYJUYWRGD-UHFFFAOYSA-N
SMILES
NCCCCCCN1C(=O)C=CC1=O
Source
ZINC000044563768

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 63.4 Å2 LogP 0.215
LogS -1.041 LogD -0.122


Absorption

Property Value Property Value
Pgp inhibitor 0.047 Pgp substrate 0.528
HIA 0.862 F20 % 0.989
F30 % 0.247 Caco-2 -4.841
MDCK -5.373


Distribution

Property Value Property Value
BBB Penetration 0.45 PPB 57.726
VD 0.642 Fu 0.27


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.261 CYP1A2 substrate 0.571
CYP2A6 substrate 0.538 CYP2B6 substrate 0.539
CYP2C19 inhibitor 0.097 CYP2C19 substrate 0.46
CYP2C8 substrate 0.522 CYP2C9 inhibitor 0.052
CYP2C9 substrate 0.011 CYP2D6 inhibitor 0.019
CYP2D6 substrate 0.184 CYP2E1 substrate 0.779
CYP3A4 inhibitor 0.024 CYP3A4 substrate 0.126


Excretion

Property Value Property Value
T1/2 0.825 CL 4.875


Toxicity

Property Value Property Value
hERG Blockers 0.021 Hepatotoxicity 0.067
Mutagenicity 0.007 Rat Oral Acute Toxicity 0.55
FDAMDD 0.222 Skin Sensitization 0.93
Carcinogenicity 0.122 Eye Corrosion 0.85
Eye Irritation 0.967 Respiratory Toxicity 0.099


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.204 IGC50 2.99
LC50FM 2.874 LC50DM 3.603


Tox21 Pathway

Property Value Property Value
NR-AR 0.101 NR-AR-LBD 0.254
NR-AhR 0.005 NR-Aromatase 0.251
NR-ER 0.223 NR-ER-LBD 0.361
NR-PPAR-gamma 0.716 SR-ARE 0.86
SR-ATAD5 0.527 SR-HSE 0.892
SR-MMP 0.037 SR-p53 0.758


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.