Compound information
- Natural Products
- NACP45717
- Molecular Formula
- C25H37NO4
- Molecular Weight
- 415.272258664 g/mol
- Structure
-
- IUPAC Name
- 1-(4-hydroxy-3-methoxy-phenyl)-8-[1-[2-methyl-3-(methylamino)propyl]cyclopentyl]oct-1-ene-3,5-dione
- InChI
- InChI=1S/C25H37NO4/c1-19(18-26-2)17-25(12-4-5-13-25)14-6-7-21(27)16-22(28)10-8-20-9-11-23(29)24(15-20)30-3/h8-11,15,19,26,29H,4-7,12-14,16-18H2,1-3H3
- InChI Key
- HJTICFWXHWSGLV-UHFFFAOYSA-N
- SMILES
- O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)CCCC2(CCCC2)CC(C)CNC
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- SubClass
- Hydroxycinnamic acids and derivatives
- Source
- CNP0419625
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 13 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.63 Å2 | LogP | 4.095 |
| LogS | -5.308 | LogD | 3.263 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.014 |
| HIA | 0.98 | F20 % | 0.983 |
| F30 % | 0.871 | Caco-2 | -5.151 |
| MDCK | -4.75 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 36.154 |
| VD | 0.913 | Fu | 0.436 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.668 |
| CYP2A6 substrate | 0.468 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.074 | CYP2C19 substrate | 0.776 |
| CYP2C8 substrate | 0.616 | CYP2C9 inhibitor | 0.039 |
| CYP2C9 substrate | 0.032 | CYP2D6 inhibitor | 0.095 |
| CYP2D6 substrate | 0.876 | CYP2E1 substrate | 0.102 |
| CYP3A4 inhibitor | 0.8 | CYP3A4 substrate | 0.042 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.873 | CL | 6.524 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.964 | Hepatotoxicity | 0.121 |
| Mutagenicity | 0.349 | Rat Oral Acute Toxicity | 0.302 |
| FDAMDD | 0.565 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.181 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.034 | Respiratory Toxicity | 0.977 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.093 | IGC50 | 5.386 |
| LC50FM | 6.293 | LC50DM | 5.353 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.118 | NR-AR-LBD | 0.517 |
| NR-AhR | 0.006 | NR-Aromatase | 0.071 |
| NR-ER | 0.366 | NR-ER-LBD | 0.309 |
| NR-PPAR-gamma | 0.782 | SR-ARE | 0.05 |
| SR-ATAD5 | 0.534 | SR-HSE | 0.577 |
| SR-MMP | 0.48 | SR-p53 | 0.092 |
Similar covalent drugs
No similar covalent drugs found for this compound.