| General Information | |
|---|---|
| ZINC ID | ZINC000095593517 |
| Molecular Weight (Da) | 398 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)noc21 |
| Molecular Formula | C23N3O3 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.501 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.267 |
| Activity (Ki) in nM | 20.893 |
| Polar Surface Area (PSA) | 77.13 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.89585125 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.8 |
| Xlogp3 | 4.83 |
| Wlogp | 4.19 |
| Mlogp | 3.1 |
| Silicos-it log p | 4.21 |
| Consensus log p | 4.02 |
| Esol log s | -5.12 |
| Esol solubility (mg/ml) | 0.00305 |
| Esol solubility (mol/l) | 0.00000767 |
| Esol class | Moderately |
| Ali log s | -6.18 |
| Ali solubility (mg/ml) | 0.000261 |
| Ali solubility (mol/l) | 0.00000065 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.01 |
| Silicos-it solubility (mg/ml) | 0.00039 |
| Silicos-it solubility (mol/l) | 0.00000098 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.3 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.492 |
| Logd | 3.903 |
| Logp | 4.5 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 2.42E-05 |
| Ppb | 0.9316 |
| Vdss | 1.07 |
| Fu | 0.0336 |
| Cyp1a2-inh | 0.202 |
| Cyp1a2-sub | 0.364 |
| Cyp2c19-inh | 0.759 |
| Cyp2c19-sub | 0.115 |
| Cl | 1.817 |
| T12 | 0.023 |
| H-ht | 0.97 |
| Dili | 0.955 |
| Roa | 0.115 |
| Fdamdd | 0.586 |
| Skinsen | 0.087 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.916 |
| Bcf | 1.711 |
| Igc50 | 4.42 |
| Lc50 | 5.762 |
| Lc50dm | 5.783 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.616 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.236 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.072 |
| Sr-are | 0.669 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.474 |
| Sr-mmp | 0.241 |
| Sr-p53 | 0.527 |
| Vol | 409.76 |
| Dense | 0.969 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.742 |
| Synth | 4.075 |
| Fsp3 | 0.696 |
| Mce-18 | 70.359 |
| Natural product-likeness | -1.041 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |