| General Information | |
|---|---|
| ZINC ID | ZINC000299861929 |
| Molecular Weight (Da) | 418 |
| SMILES | CCCCCn1cc2c(=O)n(CCC34CC5CC(CC(C5)C3)C4)nc-2c2ccccc21 |
| Molecular Formula | C27N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.414 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 6.304 |
| Activity (Ki) in nM | 26.303 |
| Polar Surface Area (PSA) | 39.82 |
| 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 | 0.93892163 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.63 |
| Ilogp | 4.8 |
| Xlogp3 | 7.02 |
| Wlogp | 6.15 |
| Mlogp | 5.45 |
| Silicos-it log p | 5.45 |
| Consensus log p | 5.77 |
| Esol log s | -6.7 |
| Esol solubility (mg/ml) | 8.33E-05 |
| Esol solubility (mol/l) | 2.00E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.67 |
| Ali solubility (mg/ml) | 8.89E-06 |
| Ali solubility (mol/l) | 2.13E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.26 |
| Silicos-it solubility (mg/ml) | 2.30E-05 |
| Silicos-it solubility (mol/l) | 5.51E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.86 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.098 |
| Logd | 5.153 |
| Logp | 6.419 |
| F (20%) | 0.017 |
| F (30%) | 0.06 |
| Mdck | 1.62E-05 |
| Ppb | 0.9644 |
| Vdss | 1.435 |
| Fu | 0.014 |
| Cyp1a2-inh | 0.117 |
| Cyp1a2-sub | 0.278 |
| Cyp2c19-inh | 0.506 |
| Cyp2c19-sub | 0.106 |
| Cl | 6.858 |
| T12 | 0.003 |
| H-ht | 0.489 |
| Dili | 0.209 |
| Roa | 0.075 |
| Fdamdd | 0.423 |
| Skinsen | 0.01 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.909 |
| Bcf | 2.131 |
| Igc50 | 5.117 |
| Lc50 | 6.393 |
| Lc50dm | 6.311 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.115 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.283 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.818 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.683 |
| Sr-mmp | 0.849 |
| Sr-p53 | 0.835 |
| Vol | 450.171 |
| Dense | 0.927 |
| Flex | 28 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.436 |
| Fsp3 | 3.838 |
| Mce-18 | 0.63 |
| Natural product-likeness | 76.091 |
| Alarm nmr | -0.91 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |