Compound information
- Natural Products
- ZC1089472
- Molecular Formula
- C14H21NO
- Molecular Weight
- 219.162314292 g/mol
- Structure
-
- IUPAC Name
- 4-[methyl-[(1R)-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-/m1/s1
- InChI Key
- BLNTYGUDWBLSNZ-GFCCVEGCSA-N
- SMILES
- CC(=O)CCN(C)[C@H](C)Cc1ccccc1
- Source
- ZINC000001667116
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 | 1.823 |
| LogS | -0.927 | LogD | 1.613 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.868 | Pgp substrate | 0.077 |
| HIA | 0.965 | F20 % | 0.889 |
| F30 % | 0.121 | Caco-2 | -4.405 |
| MDCK | -4.437 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.589 | PPB | 29.258 |
| VD | 3.246 | Fu | 0.321 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.863 | CYP1A2 substrate | 0.521 |
| CYP2A6 substrate | 0.666 | CYP2B6 substrate | 0.816 |
| CYP2C19 inhibitor | 0.013 | CYP2C19 substrate | 0.867 |
| CYP2C8 substrate | 0.57 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.524 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.841 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.771 | CL | 9.354 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.731 | Hepatotoxicity | 0.063 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.255 |
| FDAMDD | 0.63 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.019 | Respiratory Toxicity | 0.963 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.022 | IGC50 | 2.556 |
| LC50FM | 3.452 | LC50DM | 1.96 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.341 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.006 | NR-Aromatase | 0.026 |
| NR-ER | 0.314 | NR-ER-LBD | 0.271 |
| NR-PPAR-gamma | 0.193 | SR-ARE | 0.027 |
| SR-ATAD5 | 0.229 | SR-HSE | 0.08 |
| SR-MMP | 0.007 | SR-p53 | 0.025 |