Compound information
- Natural Products
- NACP99194
- Molecular Formula
- C15H19N3O3
- Molecular Weight
- 289.142641468 g/mol
- Structure
-
- IUPAC Name
- (3-acetyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl) N-methylcarbamate
- InChI
- InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)
- InChI Key
- OXGGYEZTRLRHHP-UHFFFAOYSA-N
- SMILES
- O=C(OC1=CC=C2NC3N(C(=O)C)CCC3(C2=C1)C)NC
- CAS
- SuperClass
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- SubClass
- Pyrroloindoles
- Source
- CNP0112583
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 70.67 Å2 | LogP | 0.996 |
| LogS | -2.452 | LogD | 1.408 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.43 |
| HIA | 0.168 | F20 % | 0.985 |
| F30 % | 0.378 | Caco-2 | -5.291 |
| MDCK | -4.602 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.58 | PPB | 72.201 |
| VD | 1.106 | Fu | 0.179 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.553 |
| CYP2A6 substrate | 0.824 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.303 | CYP2C19 substrate | 0.588 |
| CYP2C8 substrate | 0.559 | CYP2C9 inhibitor | 0.157 |
| CYP2C9 substrate | 0.213 | CYP2D6 inhibitor | 0.329 |
| CYP2D6 substrate | 0.474 | CYP2E1 substrate | 0.842 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.767 | CL | 7.894 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.108 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.984 |
| FDAMDD | 0.592 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.552 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.048 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.471 | IGC50 | 2.16 |
| LC50FM | 0.761 | LC50DM | 1.485 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.388 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.738 | NR-Aromatase | 0.039 |
| NR-ER | 0.484 | NR-ER-LBD | 0.349 |
| NR-PPAR-gamma | 0.287 | SR-ARE | 0.175 |
| SR-ATAD5 | 0.559 | SR-HSE | 0.119 |
| SR-MMP | 0.02 | SR-p53 | 0.254 |
Similar covalent drugs
No similar covalent drugs found for this compound.