| General Information | |
|---|---|
| ZINC ID | olorinab |
| Molecular Weight (Da) | 357 |
| SMILES | OC[C@H](C(C)(C)C)NC(=O)c1nn(c2c1C[C@H]1[C@@H]2C1)c1ncc[n+](c1)[O-] |
| Molecular Formula | C25H36O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.77 |
| HBA | 8 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 0.7 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 105.5 |
| 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 | 0.29283678 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.56 |
| Ilogp | 2.49 |
| Xlogp3 | 0.32 |
| Wlogp | 0.7 |
| Mlogp | 1.25 |
| Silicos-it log p | 0.39 |
| Consensus log p | 1.03 |
| Esol log s | -2.17 |
| Esol solubility (mg/ml) | 2.39 |
| Esol solubility (mol/l) | 0.00669 |
| Esol class | Soluble |
| Ali log s | -2.1 |
| Ali solubility (mg/ml) | 2.85 |
| Ali solubility (mol/l) | 0.00797 |
| Ali class | Soluble |
| Silicos-it logsw | -2.47 |
| Silicos-it solubility (mg/ml) | 1.21 |
| Silicos-it solubility (mol/l) | 0.00339 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.25 |
| 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 | 2 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.446 |
| Logd | 2.133 |
| Logp | 1.208 |
| F (20%) | 0.011 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 49.79% |
| Vdss | 1.145 |
| Fu | 54.16% |
| Cyp1a2-inh | 0.035 |
| Cyp1a2-sub | 0.125 |
| Cyp2c19-inh | 0.028 |
| Cyp2c19-sub | 0.191 |
| Cl | 8.355 |
| T12 | 0.515 |
| H-ht | 0.171 |
| Dili | 0.948 |
| Roa | 0.503 |
| Fdamdd | 0.843 |
| Skinsen | 0.474 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.937 |
| Bcf | 0.246 |
| Igc50 | 2.299 |
| Lc50 | 2.631 |
| Lc50dm | 3.627 |
| Nr-ar | 0.062 |
| Nr-ar-lbd | 0.359 |
| Nr-ahr | 0.04 |
| Nr-aromatase | 0.07 |
| Nr-er | 0.1 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.209 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.214 |
| Sr-p53 | 0.585 |
| Vol | 351.194 |
| Dense | 1.017 |
| Flex | 0.333 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.619 |
| Synth | 4.318 |
| Fsp3 | 0.556 |
| Mce-18 | 82.143 |
| Natural product-likeness | -0.501 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |