| General Information | |
|---|---|
| ZINC ID | ZINC000028864423 |
| Molecular Weight (Da) | 407 |
| SMILES | CCCCCn1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21 |
| Molecular Formula | C26N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.44 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 5.585 |
| Activity (Ki) in nM | 21.38 |
| 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 | 0.89284765 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.66 |
| Xlogp3 | 6.43 |
| Wlogp | 5.14 |
| Mlogp | 3.84 |
| Silicos-it log p | 5.28 |
| Consensus log p | 4.87 |
| Esol log s | -6.13 |
| Esol solubility (mg/ml) | 3.01E-04 |
| Esol solubility (mol/l) | 7.41E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.3 |
| Ali solubility (mg/ml) | 2.05E-05 |
| Ali solubility (mol/l) | 5.05E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.18 |
| Silicos-it solubility (mg/ml) | 2.71E-05 |
| Silicos-it solubility (mol/l) | 6.67E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.21 |
| 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 | 3 |
| Synthetic accessibility | 5.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.766 |
| Logd | 4.335 |
| Logp | 5.842 |
| F (20%) | 0.009 |
| F (30%) | 0.121 |
| Mdck | 2.00E-05 |
| Ppb | 0.9062 |
| Vdss | 1.032 |
| Fu | 0.0314 |
| Cyp1a2-inh | 0.18 |
| Cyp1a2-sub | 0.164 |
| Cyp2c19-inh | 0.786 |
| Cyp2c19-sub | 0.106 |
| Cl | 2.41 |
| T12 | 0.008 |
| H-ht | 0.759 |
| Dili | 0.073 |
| Roa | 0.139 |
| Fdamdd | 0.444 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.718 |
| Bcf | 2.645 |
| Igc50 | 4.786 |
| Lc50 | 5.674 |
| Lc50dm | 6.303 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.614 |
| Nr-aromatase | 0.9 |
| Nr-er | 0.175 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.527 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.807 |
| Sr-mmp | 0.668 |
| Sr-p53 | 0.446 |
| Vol | 439.225 |
| Dense | 0.925 |
| Flex | 25 |
| Nstereo | 0.32 |
| 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 | 0.648 |
| Fsp3 | 3.565 |
| Mce-18 | 0.615 |
| Natural product-likeness | 66.857 |
| Alarm nmr | -0.873 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |