| General Information | |
|---|---|
| ZINC ID | ZINC000095587978 |
| Molecular Weight (Da) | 295 |
| SMILES | Cc1cccc2c1CCN2C(=O)C12CC3CC(CC(C3)C1)C2 |
| Molecular Formula | C20N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.057 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 22 |
| LogP | 4.4 |
| Activity (Ki) in nM | 3.981 |
| Polar Surface Area (PSA) | 20.31 |
| 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 | 0.97442978 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.28 |
| Xlogp3 | 4.26 |
| Wlogp | 3.72 |
| Mlogp | 4.31 |
| Silicos-it log p | 4.17 |
| Consensus log p | 3.95 |
| Esol log s | -4.43 |
| Esol solubility (mg/ml) | 1.11E-02 |
| Esol solubility (mol/l) | 3.76E-05 |
| Esol class | Moderately |
| Ali log s | -4.4 |
| Ali solubility (mg/ml) | 1.18E-02 |
| Ali solubility (mol/l) | 4.00E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.68 |
| Silicos-it solubility (mg/ml) | 6.20E-03 |
| Silicos-it solubility (mol/l) | 2.10E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.08 |
| Lipinski number of violations | 1 |
| 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 | 1 |
| Synthetic accessibility | 4.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.628 |
| Logd | 4.209 |
| Logp | 5.156 |
| F (20%) | 0.002 |
| F (30%) | 0.014 |
| Mdck | 2.39E-05 |
| Ppb | 0.8695 |
| Vdss | 1.333 |
| Fu | 0.0258 |
| Cyp1a2-inh | 0.152 |
| Cyp1a2-sub | 0.869 |
| Cyp2c19-inh | 0.643 |
| Cyp2c19-sub | 0.88 |
| Cl | 2.841 |
| T12 | 0.033 |
| H-ht | 0.397 |
| Dili | 0.059 |
| Roa | 0.215 |
| Fdamdd | 0.054 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.292 |
| Bcf | 3.271 |
| Igc50 | 3.833 |
| Lc50 | 4.634 |
| Lc50dm | 5.644 |
| Nr-ar | 0.15 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.652 |
| Nr-aromatase | 0.632 |
| Nr-er | 0.321 |
| Nr-er-lbd | 0.176 |
| Nr-ppar-gamma | 0.066 |
| Sr-are | 0.636 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.189 |
| Sr-mmp | 0.652 |
| Sr-p53 | 0.668 |
| Vol | 320.935 |
| Dense | 0.92 |
| Flex | 23 |
| Nstereo | 0.087 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.764 |
| Fsp3 | 3.641 |
| Mce-18 | 0.65 |
| Natural product-likeness | 70.909 |
| Alarm nmr | -0.741 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |