| General Information | |
|---|---|
| ZINC ID | ZINC000059051187 |
| Molecular Weight (Da) | 438 |
| SMILES | Cn1c2c(c3cc(C(=O)NCCCC(=O)NC4CC4)ccc31)C[C@H](C1CCOCC1)CC2 |
| Molecular Formula | C26N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.378 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 3.136 |
| Activity (Ki) in nM | 1445.44 |
| Polar Surface Area (PSA) | 72.36 |
| 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 | 0.62412327 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.74 |
| Xlogp3 | 2.98 |
| Wlogp | 3.44 |
| Mlogp | 2.64 |
| Silicos-it log p | 4.34 |
| Consensus log p | 3.43 |
| Esol log s | -4.04 |
| Esol solubility (mg/ml) | 0.0395 |
| Esol solubility (mol/l) | 0.0000903 |
| Esol class | Moderately |
| Ali log s | -4.16 |
| Ali solubility (mg/ml) | 0.0301 |
| Ali solubility (mol/l) | 0.0000687 |
| Ali class | Moderately |
| Silicos-it logsw | -6.32 |
| Silicos-it solubility (mg/ml) | 0.000208 |
| Silicos-it solubility (mol/l) | 0.00000047 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.85 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.984 |
| Logd | 2.809 |
| Logp | 2.925 |
| F (20%) | 0.113 |
| F (30%) | 0.992 |
| Mdck | - |
| Ppb | 68.64% |
| Vdss | 1.526 |
| Fu | 9.83% |
| Cyp1a2-inh | 0.267 |
| Cyp1a2-sub | 0.574 |
| Cyp2c19-inh | 0.664 |
| Cyp2c19-sub | 0.346 |
| Cl | 6.729 |
| T12 | 0.25 |
| H-ht | 0.731 |
| Dili | 0.151 |
| Roa | 0.982 |
| Fdamdd | 0.916 |
| Skinsen | 0.482 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.03 |
| Bcf | 0.34 |
| Igc50 | 2.612 |
| Lc50 | 3.218 |
| Lc50dm | 5.412 |
| Nr-ar | 0.055 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.525 |
| Nr-aromatase | 0.113 |
| Nr-er | 0.459 |
| Nr-er-lbd | 0.03 |
| Nr-ppar-gamma | 0.187 |
| Sr-are | 0.404 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.254 |
| Sr-p53 | 0.048 |
| Vol | 459.012 |
| Dense | 0.953 |
| Flex | 0.346 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.651 |
| Synth | 3.106 |
| Fsp3 | 0.615 |
| Mce-18 | 92.857 |
| Natural product-likeness | -0.709 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |