Compound information
- Natural Products
- NACP100695
- Molecular Formula
- C19H16O4
- Molecular Weight
- 308.104858992 g/mol
- Structure
-
- IUPAC Name
- 6,7-dihydroxy-1-[3-(4-hydroxyphenyl)prop-2-enylidene]tetralin-2-one
- InChI
- InChI=1S/C19H16O4/c20-14-7-4-12(5-8-14)2-1-3-15-16-11-19(23)18(22)10-13(16)6-9-17(15)21/h1-5,7-8,10-11,20,22-23H,6,9H2
- InChI Key
- PCORINJSUKFHJH-UHFFFAOYSA-N
- SMILES
- O=C1C(=CC=CC2=CC=C(O)C=C2)C3=CC(O)=C(O)C=C3CC1
- CAS
- SuperClass
- Benzenoids
- Class
- Tetralins
- SubClass
- NaN
- Source
- CNP0369859
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 77.76 Å2 | LogP | 3.315 |
| LogS | -5.059 | LogD | 3.261 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.919 | Pgp substrate | 0.006 |
| HIA | 0.71 | F20 % | 0.005 |
| F30 % | 0.149 | Caco-2 | -5.103 |
| MDCK | -4.877 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 70.069 |
| VD | 1.778 | Fu | 1.097 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.512 |
| CYP2A6 substrate | 0.325 | CYP2B6 substrate | 0.438 |
| CYP2C19 inhibitor | 0.485 | CYP2C19 substrate | 0.579 |
| CYP2C8 substrate | 0.701 | CYP2C9 inhibitor | 0.649 |
| CYP2C9 substrate | 0.033 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.418 | CYP2E1 substrate | 0.142 |
| CYP3A4 inhibitor | 0.825 | CYP3A4 substrate | 0.076 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.961 | CL | 10.811 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.119 |
| Mutagenicity | 0.723 | Rat Oral Acute Toxicity | 0.152 |
| FDAMDD | 0.811 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.753 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.324 | Respiratory Toxicity | 0.451 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.306 | IGC50 | 5.517 |
| LC50FM | 6.558 | LC50DM | 4.801 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.373 | NR-AR-LBD | 0.672 |
| NR-AhR | 0.898 | NR-Aromatase | 0.518 |
| NR-ER | 0.95 | NR-ER-LBD | 0.955 |
| NR-PPAR-gamma | 0.919 | SR-ARE | 0.922 |
| SR-ATAD5 | 0.812 | SR-HSE | 0.952 |
| SR-MMP | 0.993 | SR-p53 | 0.929 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.