Compound information
- Natural Products
- ZC639742
- Molecular Formula
- C14H19N3O2
- Molecular Weight
- 261.147726848 g/mol
- Structure
-
- IUPAC Name
- [(3aR,8bS)-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+/m0/s1
- InChI Key
- KFIIABIGRKUSOL-GXFFZTMASA-N
- SMILES
- CNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(C)[C@@H]1N2C
- Source
- ZINC000071774777
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 | 1.439 |
| LogS | -1.112 | LogD | 1.691 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.326 | Pgp substrate | 0.916 |
| HIA | 0.022 | F20 % | 0.0 |
| F30 % | 0.0 | Caco-2 | -5.007 |
| MDCK | -4.712 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.973 | PPB | 16.744 |
| VD | 1.775 | Fu | 0.155 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.022 | CYP1A2 substrate | 0.581 |
| CYP2A6 substrate | 0.759 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.069 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.715 | CYP2C9 inhibitor | 0.011 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.344 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.948 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.886 | CL | 9.7 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.14 | Hepatotoxicity | 0.181 |
| Mutagenicity | 0.136 | Rat Oral Acute Toxicity | 0.977 |
| FDAMDD | 0.771 | Skin Sensitization | 0.38 |
| Carcinogenicity | 0.092 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.192 | Respiratory Toxicity | 0.532 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.497 | IGC50 | 2.927 |
| LC50FM | 2.612 | LC50DM | 0.568 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.536 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.027 | NR-Aromatase | 0.013 |
| NR-ER | 0.298 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.201 | SR-ARE | 0.051 |
| SR-ATAD5 | 0.471 | SR-HSE | 0.077 |
| SR-MMP | 0.016 | SR-p53 | 0.167 |
Similar covalent drugs
No similar covalent drugs found for this compound.