| General Information | |
|---|---|
| ZINC ID | ZINC000096938368 |
| Molecular Weight (Da) | 378 |
| SMILES | CCOC(=O)CCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21 |
| Molecular Formula | C23N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.817 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.074 |
| Activity (Ki) in nM | 1318.257 |
| Polar Surface Area (PSA) | 51.54 |
| 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 | 0.80435836 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.62 |
| Xlogp3 | 3.77 |
| Wlogp | 3.99 |
| Mlogp | 3.32 |
| Silicos-it log p | 4.05 |
| Consensus log p | 3.75 |
| Esol log s | -4.44 |
| Esol solubility (mg/ml) | 0.0136 |
| Esol solubility (mol/l) | 0.000036 |
| Esol class | Moderately |
| Ali log s | -4.55 |
| Ali solubility (mg/ml) | 0.0108 |
| Ali solubility (mol/l) | 0.0000285 |
| Ali class | Moderately |
| Silicos-it logsw | -6.04 |
| Silicos-it solubility (mg/ml) | 0.000348 |
| Silicos-it solubility (mol/l) | 0.00000091 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.93 |
| 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 | 2.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.208 |
| Logd | 3.509 |
| Logp | 3.933 |
| F (20%) | 0.075 |
| F (30%) | 0.026 |
| Mdck | 2.53E-05 |
| Ppb | 0.9271 |
| Vdss | 1.553 |
| Fu | 0.0268 |
| Cyp1a2-inh | 0.871 |
| Cyp1a2-sub | 0.386 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.08 |
| Cl | 4.311 |
| T12 | 0.322 |
| H-ht | 0.636 |
| Dili | 0.697 |
| Roa | 0.641 |
| Fdamdd | 0.879 |
| Skinsen | 0.391 |
| Ec | 0.003 |
| Ei | 0.038 |
| Respiratory | 0.209 |
| Bcf | 0.911 |
| Igc50 | 4.448 |
| Lc50 | 4.945 |
| Lc50dm | 5.04 |
| Nr-ar | 0.301 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.609 |
| Nr-aromatase | 0.286 |
| Nr-er | 0.21 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.508 |
| Sr-atad5 | 0.038 |
| Sr-hse | 0.116 |
| Sr-mmp | 0.12 |
| Sr-p53 | 0.472 |
| Vol | 399.411 |
| Dense | 0.947 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.619 |
| Synth | 2.062 |
| Fsp3 | 0.391 |
| Mce-18 | 48.562 |
| Natural product-likeness | -1.076 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |