Compound information

Natural Products
ZC4095
Molecular Formula
C12H15N3O6
Molecular Weight
297.0960852 g/mol
Structure
IUPAC Name
5-[[(2S)-oxiran-2-yl]methyl]-1,3-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
InChI
InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2/t7-,8-,9+/m1/s1
InChI Key
OUPZKGBUJRBPGC-HLTSFMKQSA-N
SMILES
O=c1n(C[C@H]2CO2)c(=O)n(C[C@@H]2CO2)c(=O)n1C[C@@H]1CO1
Source
ZINC000018059326

Warheads

Epoxide
Epoxide
Epoxide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 21 Ring Count 4
Heteroatom Count 9 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 9 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 103.59 Å2 LogP -0.429
LogS -1.445 LogD 0.143


Absorption

Property Value Property Value
Pgp inhibitor 0.527 Pgp substrate 0.232
HIA 0.89 F20 % 0.749
F30 % 0.593 Caco-2 -4.344
MDCK -5.493


Distribution

Property Value Property Value
BBB Penetration 0.989 PPB 78.431
VD 0.993 Fu 0.078


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.016 CYP1A2 substrate 0.629
CYP2A6 substrate 0.703 CYP2B6 substrate 0.499
CYP2C19 inhibitor 0.032 CYP2C19 substrate 0.655
CYP2C8 substrate 0.524 CYP2C9 inhibitor 0.029
CYP2C9 substrate 0.363 CYP2D6 inhibitor 0.048
CYP2D6 substrate 0.468 CYP2E1 substrate 0.357
CYP3A4 inhibitor 0.938 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.823 CL 1.607


Toxicity

Property Value Property Value
hERG Blockers 0.173 Hepatotoxicity 0.993
Mutagenicity 1.0 Rat Oral Acute Toxicity 0.912
FDAMDD 0.119 Skin Sensitization 0.426
Carcinogenicity 0.644 Eye Corrosion 0.019
Eye Irritation 0.868 Respiratory Toxicity 0.074


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.16 IGC50 2.408
LC50FM -2.41 LC50DM 0.127


Tox21 Pathway

Property Value Property Value
NR-AR 0.203 NR-AR-LBD 0.339
NR-AhR 0.005 NR-Aromatase 0.032
NR-ER 0.071 NR-ER-LBD 0.345
NR-PPAR-gamma 0.122 SR-ARE 0.103
SR-ATAD5 0.7 SR-HSE 0.892
SR-MMP 0.007 SR-p53 0.943


Similar covalent inhibitors

CI006842

Similarity Score: 1.00



Similar covalent drugs

No similar covalent drugs found for this compound.