Compound information
- Natural Products
- ZC1084816
- Molecular Formula
- C14H21NO
- Molecular Weight
- 219.162314292 g/mol
- Structure
-
- IUPAC Name
- 4-[methyl-[(1S)-1-methyl-2-phenyl-ethyl]amino]butan-2-one
- InChI
- InChI=1S/C14H21NO/c1-12(15(3)10-9-13(2)16)11-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3/t12-/m0/s1
- InChI Key
- BLNTYGUDWBLSNZ-LBPRGKRZSA-N
- SMILES
- CC(=O)CCN(C)[C@@H](C)Cc1ccccc1
- Source
- ZINC000006487311
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 20.31 Å2 | LogP | 1.773 |
| LogS | -1.221 | LogD | 1.737 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.361 | Pgp substrate | 0.094 |
| HIA | 0.964 | F20 % | 0.877 |
| F30 % | 0.085 | Caco-2 | -4.431 |
| MDCK | -4.456 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.388 | PPB | 43.888 |
| VD | 3.868 | Fu | 0.238 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.479 | CYP1A2 substrate | 0.627 |
| CYP2A6 substrate | 0.796 | CYP2B6 substrate | 0.85 |
| CYP2C19 inhibitor | 0.023 | CYP2C19 substrate | 0.947 |
| CYP2C8 substrate | 0.636 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.26 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.843 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.728 | CL | 10.88 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.668 | Hepatotoxicity | 0.113 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.462 |
| FDAMDD | 0.517 | Skin Sensitization | 0.956 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.025 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.195 | IGC50 | 2.613 |
| LC50FM | 3.472 | LC50DM | 1.671 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.311 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.006 | NR-Aromatase | 0.024 |
| NR-ER | 0.293 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.194 | SR-ARE | 0.024 |
| SR-ATAD5 | 0.251 | SR-HSE | 0.081 |
| SR-MMP | 0.008 | SR-p53 | 0.015 |