| General Information | |
|---|---|
| ZINC ID | ZINC000045259965 |
| Molecular Weight (Da) | 413 |
| SMILES | Cc1ccc(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1CCC(=O)N1CCOCC1 |
| Molecular Formula | C25N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.074 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 3.585 |
| Activity (Ki) in nM | 83.176 |
| Polar Surface Area (PSA) | 58.64 |
| 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 | 0.86832618 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.14 |
| Xlogp3 | 3.85 |
| Wlogp | 3.35 |
| Mlogp | 3.14 |
| Silicos-it log p | 4.81 |
| Consensus log p | 3.86 |
| Esol log s | -4.51 |
| Esol solubility (mg/ml) | 0.0128 |
| Esol solubility (mol/l) | 0.0000309 |
| Esol class | Moderately |
| Ali log s | -4.78 |
| Ali solubility (mg/ml) | 0.00688 |
| Ali solubility (mol/l) | 0.0000167 |
| Ali class | Moderately |
| Silicos-it logsw | -6.26 |
| Silicos-it solubility (mg/ml) | 0.000228 |
| Silicos-it solubility (mol/l) | 0.00000055 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.08 |
| 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 | 4.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.808 |
| Logd | 3.649 |
| Logp | 4.06 |
| F (20%) | 0.063 |
| F (30%) | 0.977 |
| Mdck | 1.56E-05 |
| Ppb | 0.7058 |
| Vdss | 0.653 |
| Fu | 0.2864 |
| Cyp1a2-inh | 0.031 |
| Cyp1a2-sub | 0.387 |
| Cyp2c19-inh | 0.68 |
| Cyp2c19-sub | 0.792 |
| Cl | 4.476 |
| T12 | 0.28 |
| H-ht | 0.366 |
| Dili | 0.042 |
| Roa | 0.299 |
| Fdamdd | 0.885 |
| Skinsen | 0.534 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.015 |
| Bcf | 0.681 |
| Igc50 | 3.494 |
| Lc50 | 4.033 |
| Lc50dm | 4.785 |
| Nr-ar | 0.256 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.051 |
| Nr-aromatase | 0.106 |
| Nr-er | 0.213 |
| Nr-er-lbd | 0.06 |
| Nr-ppar-gamma | 0.052 |
| Sr-are | 0.527 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.308 |
| Sr-p53 | 0.02 |
| Vol | 441.912 |
| Dense | 0.933 |
| Flex | 0.318 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.802 |
| Synth | 4.174 |
| Fsp3 | 0.68 |
| Mce-18 | 91.619 |
| Natural product-likeness | -0.169 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |