| General Information | |
|---|---|
| ZINC ID | ZINC000028864509 |
| Molecular Weight (Da) | 379 |
| SMILES | CCCCCn1cc(CNC23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21 |
| Molecular Formula | C25N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.642 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 5.582 |
| Activity (Ki) in nM | 1659.587 |
| Polar Surface Area (PSA) | 34.03 |
| 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 | 0.96610295 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.2 |
| Xlogp3 | 5.54 |
| Wlogp | 5.1 |
| Mlogp | 3.89 |
| Silicos-it log p | 5.34 |
| Consensus log p | 4.81 |
| Esol log s | -5.48 |
| Esol solubility (mg/ml) | 1.25E-03 |
| Esol solubility (mol/l) | 3.32E-06 |
| Esol class | Moderately |
| Ali log s | -6.01 |
| Ali solubility (mg/ml) | 3.66E-04 |
| Ali solubility (mol/l) | 9.67E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.25 |
| Silicos-it solubility (mg/ml) | 2.13E-05 |
| Silicos-it solubility (mol/l) | 5.62E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.68 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.157 |
| Logd | 4.406 |
| Logp | 4.858 |
| F (20%) | 0.007 |
| F (30%) | 0.03 |
| Mdck | 1.97E-05 |
| Ppb | 0.4647 |
| Vdss | 1.976 |
| Fu | 0.2795 |
| Cyp1a2-inh | 0.155 |
| Cyp1a2-sub | 0.739 |
| Cyp2c19-inh | 0.724 |
| Cyp2c19-sub | 0.207 |
| Cl | 3.831 |
| T12 | 0.019 |
| H-ht | 0.747 |
| Dili | 0.074 |
| Roa | 0.215 |
| Fdamdd | 0.921 |
| Skinsen | 0.482 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.927 |
| Bcf | 2.598 |
| Igc50 | 5.049 |
| Lc50 | 5.982 |
| Lc50dm | 6.555 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.469 |
| Nr-aromatase | 0.042 |
| Nr-er | 0.195 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.463 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.577 |
| Sr-mmp | 0.544 |
| Sr-p53 | 0.052 |
| Vol | 415.775 |
| Dense | 0.91 |
| Flex | 24 |
| Nstereo | 0.292 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.668 |
| Fsp3 | 3.662 |
| Mce-18 | 0.64 |
| Natural product-likeness | 64.683 |
| Alarm nmr | -0.763 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |