Compound information
- Natural Products
- ZC3379111
- Molecular Formula
- C29H33N3O4
- Molecular Weight
- 487.247106536 g/mol
- Structure
-
- IUPAC Name
- N4-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-N1-phenyl-piperidine-1,4-dicarboxamide
- InChI
- InChI=1S/C29H33N3O4/c1-35-25-12-8-21(9-13-25)20-27(22-10-14-26(36-2)15-11-22)31-28(33)23-16-18-32(19-17-23)29(34)30-24-6-4-3-5-7-24/h3-15,23,27H,16-20H2,1-2H3,(H,30,34)(H,31,33)/t27-/m0/s1
- InChI Key
- OCODWCBYBMCAFK-MHZLTWQESA-N
- SMILES
- COc1ccc(C[C@H](NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c2ccc(OC)cc2)cc1
- Source
- ZINC000012582821
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 36 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 79.9 Å2 | LogP | 4.254 |
| LogS | -5.763 | LogD | 3.756 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.659 | Pgp substrate | 0.981 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.216 | Caco-2 | -4.998 |
| MDCK | -5.203 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 97.971 |
| VD | 0.584 | Fu | 2.298 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.059 | CYP1A2 substrate | 0.638 |
| CYP2A6 substrate | 0.488 | CYP2B6 substrate | 0.554 |
| CYP2C19 inhibitor | 0.928 | CYP2C19 substrate | 0.88 |
| CYP2C8 substrate | 0.86 | CYP2C9 inhibitor | 0.933 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.47 |
| CYP3A4 inhibitor | 0.925 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.288 | CL | 6.996 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.219 | Hepatotoxicity | 0.945 |
| Mutagenicity | 0.063 | Rat Oral Acute Toxicity | 0.168 |
| FDAMDD | 0.911 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.039 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.052 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.526 | IGC50 | 4.378 |
| LC50FM | -7.412 | LC50DM | 1.196 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.244 | NR-AR-LBD | 0.148 |
| NR-AhR | 0.511 | NR-Aromatase | 0.343 |
| NR-ER | 0.751 | NR-ER-LBD | 0.423 |
| NR-PPAR-gamma | 0.351 | SR-ARE | 0.799 |
| SR-ATAD5 | 0.688 | SR-HSE | 0.179 |
| SR-MMP | 0.813 | SR-p53 | 0.331 |
Similar covalent drugs
No similar covalent drugs found for this compound.