Compound information
- Natural Products
- ZC875403
- Molecular Formula
- C18H24N4O3
- Molecular Weight
- 344.184840628 g/mol
- Structure
-
- IUPAC Name
- methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propylcarbamoyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C18H24N4O3/c1-25-18(24)22-12-5-4-9-15(22)17(23)19-11-6-10-16-20-13-7-2-3-8-14(13)21-16/h2-3,7-8,15H,4-6,9-12H2,1H3,(H,19,23)(H,20,21)/t15-/m0/s1
- InChI Key
- IZECSIQOJRWQAS-HNNXBMFYSA-N
- SMILES
- COC(=O)N1CCCC[C@H]1C(=O)NCCCc1nc2ccccc2[nH]1
- Source
- ZINC000218588388
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 87.32 Å2 | LogP | 2.088 |
| LogS | -3.155 | LogD | 2.239 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.156 | Pgp substrate | 0.993 |
| HIA | 0.483 | F20 % | 0.682 |
| F30 % | 0.156 | Caco-2 | -5.088 |
| MDCK | -5.23 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.036 | PPB | 69.164 |
| VD | 1.29 | Fu | 0.768 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.23 | CYP1A2 substrate | 0.725 |
| CYP2A6 substrate | 0.711 | CYP2B6 substrate | 0.746 |
| CYP2C19 inhibitor | 0.076 | CYP2C19 substrate | 0.9 |
| CYP2C8 substrate | 0.596 | CYP2C9 inhibitor | 0.429 |
| CYP2C9 substrate | 0.901 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.456 |
| CYP3A4 inhibitor | 0.379 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.781 | CL | 5.18 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.169 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.55 |
| FDAMDD | 0.905 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.022 | Respiratory Toxicity | 0.641 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.215 | IGC50 | 2.509 |
| LC50FM | -0.634 | LC50DM | -0.066 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.228 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.565 | NR-Aromatase | 0.029 |
| NR-ER | 0.159 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.263 | SR-ARE | 0.271 |
| SR-ATAD5 | 0.487 | SR-HSE | 0.136 |
| SR-MMP | 0.037 | SR-p53 | 0.068 |
Similar covalent drugs
No similar covalent drugs found for this compound.