| General Information | |
|---|---|
| ZINC ID | ZINC000028864578 |
| Molecular Weight (Da) | 455 |
| SMILES | CCCCCn1cc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Cl)ccc21 |
| Molecular Formula | C27Cl1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.663 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 6.626 |
| Activity (Ki) in nM | 144.544 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.95786887 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.63 |
| Ilogp | 4.27 |
| Xlogp3 | 7.49 |
| Wlogp | 6.18 |
| Mlogp | 4.51 |
| Silicos-it log p | 6.16 |
| Consensus log p | 5.72 |
| Esol log s | -7.08 |
| Esol solubility (mg/ml) | 3.76E-05 |
| Esol solubility (mol/l) | 8.26E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.4 |
| Ali solubility (mg/ml) | 1.83E-06 |
| Ali solubility (mol/l) | 4.01E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.78 |
| Silicos-it solubility (mg/ml) | 7.60E-06 |
| Silicos-it solubility (mol/l) | 1.67E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.76 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 5.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.238 |
| Logd | 4.64 |
| Logp | 6.602 |
| F (20%) | 0.002 |
| F (30%) | 0.037 |
| Mdck | 1.35E-05 |
| Ppb | 0.981 |
| Vdss | 1.07 |
| Fu | 0.0155 |
| Cyp1a2-inh | 0.153 |
| Cyp1a2-sub | 0.199 |
| Cyp2c19-inh | 0.745 |
| Cyp2c19-sub | 0.113 |
| Cl | 2.733 |
| T12 | 0.008 |
| H-ht | 0.638 |
| Dili | 0.265 |
| Roa | 0.185 |
| Fdamdd | 0.87 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.831 |
| Bcf | 3.017 |
| Igc50 | 5.125 |
| Lc50 | 5.957 |
| Lc50dm | 6.513 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.554 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.247 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.085 |
| Sr-are | 0.693 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.789 |
| Sr-mmp | 0.896 |
| Sr-p53 | 0.865 |
| Vol | 471.732 |
| Dense | 0.963 |
| Flex | 25 |
| Nstereo | 0.32 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.508 |
| Fsp3 | 4.13 |
| Mce-18 | 0.63 |
| Natural product-likeness | 100.182 |
| Alarm nmr | -1.069 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |