Compound information
- Natural Products
- ZC449975
- Molecular Formula
- C14H19N3O2
- Molecular Weight
- 261.147726848 g/mol
- Structure
-
- IUPAC Name
- [(3aS,8bR)-3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
- InChI
- InChI=1S/C14H19N3O2/c1-15-14(18)19-9-4-5-12-11(8-9)10-6-7-16(2)13(10)17(12)3/h4-5,8,10,13H,6-7H2,1-3H3,(H,15,18)/t10-,13+/m1/s1
- InChI Key
- KFIIABIGRKUSOL-MFKMUULPSA-N
- SMILES
- CNC(=O)Oc1ccc2c(c1)[C@H]1CCN(C)[C@H]1N2C
- Source
- ZINC001088582631
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | 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 | 1.335 |
| LogS | -1.982 | LogD | 1.457 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.983 |
| HIA | 0.657 | F20 % | 0.014 |
| F30 % | 0.004 | Caco-2 | -5.242 |
| MDCK | -4.672 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.853 | PPB | 32.059 |
| VD | 1.756 | Fu | 0.143 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.663 |
| CYP2A6 substrate | 0.791 | CYP2B6 substrate | 0.737 |
| CYP2C19 inhibitor | 0.057 | CYP2C19 substrate | 0.892 |
| CYP2C8 substrate | 0.749 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.641 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.956 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.854 | CL | 9.829 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.194 | Hepatotoxicity | 0.855 |
| Mutagenicity | 0.262 | Rat Oral Acute Toxicity | 0.983 |
| FDAMDD | 0.668 | Skin Sensitization | 0.233 |
| Carcinogenicity | 0.138 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.255 | Respiratory Toxicity | 0.648 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.43 | IGC50 | 2.765 |
| LC50FM | 2.682 | LC50DM | -0.198 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.544 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.033 | NR-Aromatase | 0.012 |
| NR-ER | 0.314 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.174 | SR-ARE | 0.036 |
| SR-ATAD5 | 0.419 | SR-HSE | 0.067 |
| SR-MMP | 0.009 | SR-p53 | 0.135 |
Similar covalent drugs
No similar covalent drugs found for this compound.