| General Information | |
|---|---|
| ZINC ID | ZINC000045356518 |
| Molecular Weight (Da) | 370 |
| SMILES | CCCCCc1cc2c(c(C(=O)N(C)C)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2 |
| Molecular Formula | C24N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.125 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 5.766 |
| Activity (Ki) in nM | 1202.264 |
| Polar Surface Area (PSA) | 29.54 |
| 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 | 0.93862056 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.44 |
| Xlogp3 | 6.79 |
| Wlogp | 5.73 |
| Mlogp | 4.48 |
| Silicos-it log p | 5.54 |
| Consensus log p | 5.4 |
| Esol log s | -6.18 |
| Esol solubility (mg/ml) | 2.46E-04 |
| Esol solubility (mol/l) | 6.65E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.22 |
| Ali solubility (mg/ml) | 2.24E-05 |
| Ali solubility (mol/l) | 6.06E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.53 |
| Silicos-it solubility (mg/ml) | 1.09E-04 |
| Silicos-it solubility (mol/l) | 2.96E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.73 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.546 |
| Logd | 4.826 |
| Logp | 7.16 |
| F (20%) | 0.863 |
| F (30%) | 0.962 |
| Mdck | 1.45E-05 |
| Ppb | 0.9873 |
| Vdss | 2.545 |
| Fu | 0.0231 |
| Cyp1a2-inh | 0.211 |
| Cyp1a2-sub | 0.949 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.954 |
| Cl | 3.75 |
| T12 | 0.101 |
| H-ht | 0.951 |
| Dili | 0.591 |
| Roa | 0.117 |
| Fdamdd | 0.688 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.809 |
| Bcf | 3.258 |
| Igc50 | 4.756 |
| Lc50 | 7.034 |
| Lc50dm | 6.699 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.166 |
| Nr-aromatase | 0.705 |
| Nr-er | 0.245 |
| Nr-er-lbd | 0.137 |
| Nr-ppar-gamma | 0.279 |
| Sr-are | 0.556 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.078 |
| Sr-mmp | 0.845 |
| Sr-p53 | 0.213 |
| Vol | 413.386 |
| Dense | 0.893 |
| Flex | 17 |
| Nstereo | 0.353 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.49 |
| Fsp3 | 3.551 |
| Mce-18 | 0.625 |
| Natural product-likeness | 68.385 |
| Alarm nmr | 1.153 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |