| General Information | |
|---|---|
| ZINC ID | ZINC000028962203 |
| Molecular Weight (Da) | 390 |
| SMILES | COc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(Cc3ccccc3)c2c1 |
| Molecular Formula | C24N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.871 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.75 |
| Activity (Ki) in nM | 79.433 |
| Polar Surface Area (PSA) | 60.33 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | + |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | + |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.07856726 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.31 |
| Xlogp3 | 4.46 |
| Wlogp | 4.12 |
| Mlogp | 2.64 |
| Silicos-it log p | 4.29 |
| Consensus log p | 3.76 |
| Esol log s | -5.08 |
| Esol solubility (mg/ml) | 0.00323 |
| Esol solubility (mol/l) | 0.00000826 |
| Esol class | Moderately |
| Ali log s | -5.45 |
| Ali solubility (mg/ml) | 0.0014 |
| Ali solubility (mol/l) | 0.00000358 |
| Ali class | Moderately |
| Silicos-it logsw | -7.2 |
| Silicos-it solubility (mg/ml) | 0.0000247 |
| Silicos-it solubility (mol/l) | 6.32E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.52 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.196 |
| Logd | 3.564 |
| Logp | 4.387 |
| F (20%) | 0.239 |
| F (30%) | 0.989 |
| Mdck | 2.07E-05 |
| Ppb | 0.9622 |
| Vdss | 1.322 |
| Fu | 0.0215 |
| Cyp1a2-inh | 0.492 |
| Cyp1a2-sub | 0.502 |
| Cyp2c19-inh | 0.852 |
| Cyp2c19-sub | 0.146 |
| Cl | 3.32 |
| T12 | 0.07 |
| H-ht | 0.532 |
| Dili | 0.425 |
| Roa | 0.164 |
| Fdamdd | 0.929 |
| Skinsen | 0.597 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.193 |
| Bcf | 0.952 |
| Igc50 | 4.614 |
| Lc50 | 5.042 |
| Lc50dm | 5.835 |
| Nr-ar | 0.29 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.828 |
| Nr-aromatase | 0.844 |
| Nr-er | 0.34 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.493 |
| Sr-are | 0.488 |
| Sr-atad5 | 0.307 |
| Sr-hse | 0.56 |
| Sr-mmp | 0.456 |
| Sr-p53 | 0.656 |
| Vol | 414.07 |
| Dense | 0.942 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.713 |
| Synth | 2.063 |
| Fsp3 | 0.333 |
| Mce-18 | 49.875 |
| Natural product-likeness | -0.949 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |