| General Information | |
|---|---|
| ZINC ID | ZINC000045357413 |
| Molecular Weight (Da) | 323 |
| SMILES | CCCCCc1cc(C#N)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
| Molecular Formula | C22N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.489 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 6.231 |
| Activity (Ki) in nM | 389.045 |
| Polar Surface Area (PSA) | 33.02 |
| 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 | 0.95877277 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.59 |
| Ilogp | 4.29 |
| Xlogp3 | 7.04 |
| Wlogp | 5.9 |
| Mlogp | 4.26 |
| Silicos-it log p | 5.93 |
| Consensus log p | 5.48 |
| Esol log s | -6.2 |
| Esol solubility (mg/ml) | 0.000203 |
| Esol solubility (mol/l) | 0.00000062 |
| Esol class | Poorly sol |
| Ali log s | -7.55 |
| Ali solubility (mg/ml) | 0.00000912 |
| Ali solubility (mol/l) | 2.82E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.59 |
| Silicos-it solubility (mg/ml) | 0.0000839 |
| Silicos-it solubility (mol/l) | 0.00000025 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.27 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.009 |
| Logd | 5.346 |
| Logp | 7.675 |
| F (20%) | 0.975 |
| F (30%) | 0.967 |
| Mdck | 1.74E-05 |
| Ppb | 1.0059 |
| Vdss | 4.244 |
| Fu | 0.014 |
| Cyp1a2-inh | 0.4 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.913 |
| Cyp2c19-sub | 0.866 |
| Cl | 4.12 |
| T12 | 0.087 |
| H-ht | 0.98 |
| Dili | 0.556 |
| Roa | 0.097 |
| Fdamdd | 0.969 |
| Skinsen | 0.044 |
| Ec | 0.005 |
| Ei | 0.075 |
| Respiratory | 0.895 |
| Bcf | 3.376 |
| Igc50 | 5.037 |
| Lc50 | 7.264 |
| Lc50dm | 7.017 |
| Nr-ar | 0.28 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.316 |
| Nr-aromatase | 0.753 |
| Nr-er | 0.263 |
| Nr-er-lbd | 0.118 |
| Nr-ppar-gamma | 0.422 |
| Sr-are | 0.332 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.065 |
| Sr-mmp | 0.849 |
| Sr-p53 | 0.562 |
| Vol | 367.367 |
| Dense | 0.88 |
| Flex | 0.235 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.51 |
| Synth | 3.601 |
| Fsp3 | 0.591 |
| Mce-18 | 62.429 |
| Natural product-likeness | 1.489 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |