Compound information

Natural Products
ZC16177
Molecular Formula
C9H14N2O3
Molecular Weight
198.100442308 g/mol
Structure
IUPAC Name
1,3-bis[[(2S)-oxiran-2-yl]methyl]imidazolidin-2-one
InChI
InChI=1S/C9H14N2O3/c12-9-10(3-7-5-13-7)1-2-11(9)4-8-6-14-8/h7-8H,1-6H2/t7-,8-/m0/s1
InChI Key
GISIUPLDCAPAPK-YUMQZZPRSA-N
SMILES
O=C1N(C[C@H]2CO2)CCN1C[C@H]1CO1
Source
ZINC000001573507

Warheads

Epoxide
Epoxide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 14 Ring Count 3
Heteroatom Count 5 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 48.61 Å2 LogP -0.287
LogS -0.133 LogD -0.078


Absorption

Property Value Property Value
Pgp inhibitor 0.022 Pgp substrate 0.453
HIA 0.973 F20 % 0.973
F30 % 0.143 Caco-2 -4.327
MDCK -5.14


Distribution

Property Value Property Value
BBB Penetration 0.98 PPB 28.361
VD 0.627 Fu -0.068


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.229 CYP1A2 substrate 0.544
CYP2A6 substrate 0.554 CYP2B6 substrate 0.539
CYP2C19 inhibitor 0.198 CYP2C19 substrate 0.676
CYP2C8 substrate 0.54 CYP2C9 inhibitor 0.01
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.004
CYP2D6 substrate 0.821 CYP2E1 substrate 0.955
CYP3A4 inhibitor 0.008 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.728 CL 3.459


Toxicity

Property Value Property Value
hERG Blockers 0.1 Hepatotoxicity 0.954
Mutagenicity 1.0 Rat Oral Acute Toxicity 0.835
FDAMDD 0.288 Skin Sensitization 0.951
Carcinogenicity 0.986 Eye Corrosion 0.993
Eye Irritation 0.913 Respiratory Toxicity 0.353


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.163 IGC50 1.259
LC50FM -1.725 LC50DM -2.802


Tox21 Pathway

Property Value Property Value
NR-AR 0.41 NR-AR-LBD 0.365
NR-AhR 0.003 NR-Aromatase 0.036
NR-ER 0.21 NR-ER-LBD 0.347
NR-PPAR-gamma 0.115 SR-ARE 0.046
SR-ATAD5 0.606 SR-HSE 0.367
SR-MMP 0.009 SR-p53 0.04


Similar covalent inhibitors

CI006842

Similarity Score: 0.56



Similar covalent drugs

No similar covalent drugs found for this compound.