| General Information | |
|---|---|
| ZINC ID | ZINC000299867580 |
| Molecular Weight (Da) | 317 |
| SMILES | CCCCOc1cccc2cc(C(=O)NC(C)(C)C)c(=O)oc12 |
| Molecular Formula | C18N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.338 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 23 |
| LogP | 3.463 |
| Activity (Ki) in nM | 977.237 |
| Polar Surface Area (PSA) | 68.54 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.68314606 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.44 |
| Ilogp | 2.97 |
| Xlogp3 | 4.15 |
| Wlogp | 3.5 |
| Mlogp | 2.35 |
| Silicos-it log p | 4 |
| Consensus log p | 3.39 |
| Esol log s | -4.28 |
| Esol solubility (mg/ml) | 1.66E-02 |
| Esol solubility (mol/l) | 5.22E-05 |
| Esol class | Moderately |
| Ali log s | -5.3 |
| Ali solubility (mg/ml) | 1.60E-03 |
| Ali solubility (mol/l) | 5.05E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.14 |
| Silicos-it solubility (mg/ml) | 2.28E-04 |
| Silicos-it solubility (mol/l) | 7.18E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.538 |
| Logd | 3.787 |
| Logp | 3.525 |
| F (20%) | 0.003 |
| F (30%) | 0.284 |
| Mdck | 1.92E-05 |
| Ppb | 0.9603 |
| Vdss | 1.242 |
| Fu | 0.0587 |
| Cyp1a2-inh | 0.932 |
| Cyp1a2-sub | 0.893 |
| Cyp2c19-inh | 0.887 |
| Cyp2c19-sub | 0.71 |
| Cl | 1.566 |
| T12 | 0.344 |
| H-ht | 0.836 |
| Dili | 0.978 |
| Roa | 0.21 |
| Fdamdd | 0.229 |
| Skinsen | 0.17 |
| Ec | 0.004 |
| Ei | 0.022 |
| Respiratory | 0.294 |
| Bcf | 1.081 |
| Igc50 | 3.473 |
| Lc50 | 4.449 |
| Lc50dm | 4.207 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.92 |
| Nr-aromatase | 0.225 |
| Nr-er | 0.19 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.407 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.467 |
| Sr-p53 | 0.041 |
| Vol | 333.11 |
| Dense | 0.952 |
| Flex | 13 |
| Nstereo | 0.538 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.677 |
| Fsp3 | 2.198 |
| Mce-18 | 0.444 |
| Natural product-likeness | 15 |
| Alarm nmr | -0.818 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |