Compound information
- Natural Products
- ZC465458
- Molecular Formula
- C15H21N3O2
- Molecular Weight
- 275.163376912 g/mol
- Structure
-
- IUPAC Name
- [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
- InChI
- InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
- InChI Key
- PIJVFDBKTWXHHD-HIFRSBDPSA-N
- SMILES
- CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
- Source
- ZINC000091689892
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 1.862 |
| LogS | -1.753 | LogD | 2.047 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.915 | Pgp substrate | 0.858 |
| HIA | 0.0 | F20 % | 0.001 |
| F30 % | 0.003 | Caco-2 | -4.867 |
| MDCK | -4.852 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.97 | PPB | 23.59 |
| VD | 1.982 | Fu | 0.044 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.022 | CYP1A2 substrate | 0.568 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.767 |
| CYP2C19 inhibitor | 0.05 | CYP2C19 substrate | 0.896 |
| CYP2C8 substrate | 0.768 | CYP2C9 inhibitor | 0.044 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.556 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.938 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.842 | CL | 8.566 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.122 | Hepatotoxicity | 0.025 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.998 |
| FDAMDD | 0.814 | Skin Sensitization | 0.345 |
| Carcinogenicity | 0.23 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.161 | Respiratory Toxicity | 0.474 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.115 | IGC50 | 3.075 |
| LC50FM | 3.12 | LC50DM | 4.68 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.514 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.103 | NR-Aromatase | 0.018 |
| NR-ER | 0.298 | NR-ER-LBD | 0.336 |
| NR-PPAR-gamma | 0.201 | SR-ARE | 0.113 |
| SR-ATAD5 | 0.461 | SR-HSE | 0.069 |
| SR-MMP | 0.039 | SR-p53 | 0.132 |
Similar covalent drugs
No similar covalent drugs found for this compound.