Compound information
- Natural Products
- NACP27824
- Molecular Formula
- C14H19N3O2
- Molecular Weight
- 261.147726848 g/mol
- Structure
-
- IUPAC Name
- (4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl) N-methylcarbamate
- InChI
- InChI=1S/C14H19N3O2/c1-14-6-7-16-12(14)17(3)11-5-4-9(8-10(11)14)19-13(18)15-2/h4-5,8,12,16H,6-7H2,1-3H3,(H,15,18)
- InChI Key
- DWMBEPKCENULIA-UHFFFAOYSA-N
- SMILES
- O=C(OC1=CC=C2C(=C1)C3(C)CCNC3N2C)NC
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0443671
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 | 2 |
| Topological Polar Surface Area | 53.6 Å2 | LogP | 0.818 |
| LogS | -2.188 | LogD | 1.785 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.957 |
| HIA | 0.004 | F20 % | 0.901 |
| F30 % | 0.205 | Caco-2 | -5.205 |
| MDCK | -4.996 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 14.748 |
| VD | 1.403 | Fu | 0.05 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.023 | CYP1A2 substrate | 0.526 |
| CYP2A6 substrate | 0.732 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.215 | CYP2C19 substrate | 0.55 |
| CYP2C8 substrate | 0.521 | CYP2C9 inhibitor | 0.022 |
| CYP2C9 substrate | 0.487 | CYP2D6 inhibitor | 0.779 |
| CYP2D6 substrate | 0.835 | CYP2E1 substrate | 0.868 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.943 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.447 | CL | 7.856 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.089 | Hepatotoxicity | 0.064 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.995 |
| FDAMDD | 0.911 | Skin Sensitization | 0.941 |
| Carcinogenicity | 0.495 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.317 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.402 | IGC50 | 3.151 |
| LC50FM | 3.815 | LC50DM | 2.192 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.449 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.113 | NR-Aromatase | 0.044 |
| NR-ER | 0.386 | NR-ER-LBD | 0.336 |
| NR-PPAR-gamma | 0.206 | SR-ARE | 0.14 |
| SR-ATAD5 | 0.499 | SR-HSE | 0.08 |
| SR-MMP | 0.046 | SR-p53 | 0.209 |
Similar covalent drugs
No similar covalent drugs found for this compound.