| General Information | |
|---|---|
| ZINC ID | ZINC000034892420 |
| Molecular Weight (Da) | 424 |
| SMILES | O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn(C2CCCCC2)c2c1CCCCCC2 |
| Molecular Formula | C27N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.887 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 6.412 |
| Activity (Ki) in nM | 6.607 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0.76909679 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.85 |
| Ilogp | 4.91 |
| Xlogp3 | 6.77 |
| Wlogp | 5.99 |
| Mlogp | 4.92 |
| Silicos-it log p | 5.04 |
| Consensus log p | 5.52 |
| Esol log s | -6.52 |
| Esol solubility (mg/ml) | 1.28E-04 |
| Esol solubility (mol/l) | 3.01E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.56 |
| Ali solubility (mg/ml) | 1.16E-05 |
| Ali solubility (mol/l) | 2.74E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.88 |
| Silicos-it solubility (mg/ml) | 5.52E-04 |
| Silicos-it solubility (mol/l) | 1.30E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.08 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 2 |
| Synthetic accessibility | 6.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.986 |
| Logd | 5.027 |
| Logp | 7.363 |
| F (20%) | 0.116 |
| F (30%) | 0.793 |
| Mdck | 1.59E-05 |
| Ppb | 0.977 |
| Vdss | 1.394 |
| Fu | 0.0073 |
| Cyp1a2-inh | 0.105 |
| Cyp1a2-sub | 0.313 |
| Cyp2c19-inh | 0.761 |
| Cyp2c19-sub | 0.142 |
| Cl | 5.458 |
| T12 | 0.003 |
| H-ht | 0.689 |
| Dili | 0.081 |
| Roa | 0.871 |
| Fdamdd | 0.433 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.89 |
| Bcf | 2.368 |
| Igc50 | 4.987 |
| Lc50 | 5.668 |
| Lc50dm | 5.849 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.173 |
| Nr-aromatase | 0.807 |
| Nr-er | 0.267 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.041 |
| Sr-are | 0.807 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.216 |
| Sr-mmp | 0.821 |
| Sr-p53 | 0.472 |
| Vol | 458.08 |
| Dense | 0.924 |
| Flex | 31 |
| Nstereo | 0.161 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.646 |
| Fsp3 | 3.833 |
| Mce-18 | 0.852 |
| Natural product-likeness | 86.4 |
| Alarm nmr | -0.976 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |