| General Information | |
|---|---|
| ZINC ID | ZINC000095553080 |
| Molecular Weight (Da) | 461 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(-c2ccc(CC)cc2)c1C |
| Molecular Formula | C30N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.471 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 6.659 |
| Activity (Ki) in nM | 39.811 |
| 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 | 0.95401799 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.72 |
| Xlogp3 | 7.04 |
| Wlogp | 6.27 |
| Mlogp | 4.32 |
| Silicos-it log p | 6.92 |
| Consensus log p | 5.86 |
| Esol log s | -6.8 |
| Esol solubility (mg/ml) | 7.33E-05 |
| Esol solubility (mol/l) | 1.59E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.93 |
| Ali solubility (mg/ml) | 5.42E-06 |
| Ali solubility (mol/l) | 1.18E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.74 |
| Silicos-it solubility (mg/ml) | 8.38E-07 |
| Silicos-it solubility (mol/l) | 1.82E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.11 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 5.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.712 |
| Logd | 5.295 |
| Logp | 6.241 |
| F (20%) | 0.003 |
| F (30%) | 0.022 |
| Mdck | 1.86E-05 |
| Ppb | 0.9674 |
| Vdss | 0.955 |
| Fu | 0.0085 |
| Cyp1a2-inh | 0.11 |
| Cyp1a2-sub | 0.231 |
| Cyp2c19-inh | 0.544 |
| Cyp2c19-sub | 0.085 |
| Cl | 2.018 |
| T12 | 0.01 |
| H-ht | 0.558 |
| Dili | 0.33 |
| Roa | 0.068 |
| Fdamdd | 0.666 |
| Skinsen | 0.055 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.42 |
| Bcf | 2.73 |
| Igc50 | 5.1 |
| Lc50 | 6.21 |
| Lc50dm | 6.488 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.425 |
| Nr-aromatase | 0.567 |
| Nr-er | 0.266 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.042 |
| Sr-are | 0.716 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.901 |
| Sr-mmp | 0.715 |
| Sr-p53 | 0.856 |
| Vol | 505.772 |
| Dense | 0.91 |
| Flex | 26 |
| Nstereo | 0.346 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.472 |
| Fsp3 | 3.794 |
| Mce-18 | 0.6 |
| Natural product-likeness | 70.083 |
| Alarm nmr | -0.76 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |