Compound information
- Natural Products
- ZC833127
- Molecular Formula
- C16H23N3O2
- Molecular Weight
- 289.179026976 g/mol
- Structure
-
- IUPAC Name
- [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N,N-dimethylcarbamate
- InChI
- InChI=1S/C16H23N3O2/c1-16-8-9-18(4)14(16)19(5)13-7-6-11(10-12(13)16)21-15(20)17(2)3/h6-7,10,14H,8-9H2,1-5H3/t14-,16+/m1/s1
- InChI Key
- IUHMWLMDASQDJQ-ZBFHGGJFSA-N
- SMILES
- CN(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
- Source
- ZINC000053122794
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 36.02 Å2 | LogP | 2.363 |
| LogS | -1.923 | LogD | 2.082 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.531 | Pgp substrate | 0.569 |
| HIA | 0.0 | F20 % | 0.0 |
| F30 % | 0.003 | Caco-2 | -4.726 |
| MDCK | -4.709 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.97 | PPB | 27.893 |
| VD | 2.204 | Fu | 0.045 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.524 |
| CYP2A6 substrate | 0.719 | CYP2B6 substrate | 0.716 |
| CYP2C19 inhibitor | 0.033 | CYP2C19 substrate | 0.899 |
| CYP2C8 substrate | 0.754 | CYP2C9 inhibitor | 0.045 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.566 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.961 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.776 | CL | 9.9 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.043 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.995 |
| FDAMDD | 0.715 | Skin Sensitization | 0.216 |
| Carcinogenicity | 0.238 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.318 | Respiratory Toxicity | 0.613 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.547 | IGC50 | 3.041 |
| LC50FM | 3.127 | LC50DM | 3.972 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.539 | NR-AR-LBD | 0.234 |
| NR-AhR | 0.254 | NR-Aromatase | 0.023 |
| NR-ER | 0.276 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.166 | SR-ARE | 0.072 |
| SR-ATAD5 | 0.42 | SR-HSE | 0.062 |
| SR-MMP | 0.027 | SR-p53 | 0.142 |
Similar covalent drugs
No similar covalent drugs found for this compound.