| General Information | |
|---|---|
| ZINC ID | ZINC000095572492 |
| Molecular Weight (Da) | 415 |
| SMILES | CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1cn(CCCCO)c2cc(F)ccc2c1=O |
| Molecular Formula | C24F1N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.699 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 4.102 |
| Activity (Ki) in nM | 15.136 |
| Polar Surface Area (PSA) | 71.33 |
| 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 | 0.82999777 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.32 |
| Xlogp3 | 4.28 |
| Wlogp | 4.28 |
| Mlogp | 2.97 |
| Silicos-it log p | 4.72 |
| Consensus log p | 3.91 |
| Esol log s | -4.89 |
| Esol solubility (mg/ml) | 0.00533 |
| Esol solubility (mol/l) | 0.0000129 |
| Esol class | Moderately |
| Ali log s | -5.49 |
| Ali solubility (mg/ml) | 0.00134 |
| Ali solubility (mol/l) | 0.00000323 |
| Ali class | Moderately |
| Silicos-it logsw | -6.63 |
| Silicos-it solubility (mg/ml) | 0.0000967 |
| Silicos-it solubility (mol/l) | 0.00000023 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.79 |
| 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 | 4.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.937 |
| Logd | 3.335 |
| Logp | 4.261 |
| F (20%) | 0.007 |
| F (30%) | 0.004 |
| Mdck | 1.83E-05 |
| Ppb | 0.6327 |
| Vdss | 1.135 |
| Fu | 0.3256 |
| Cyp1a2-inh | 0.23 |
| Cyp1a2-sub | 0.569 |
| Cyp2c19-inh | 0.773 |
| Cyp2c19-sub | 0.243 |
| Cl | 2.866 |
| T12 | 0.043 |
| H-ht | 0.577 |
| Dili | 0.239 |
| Roa | 0.108 |
| Fdamdd | 0.966 |
| Skinsen | 0.451 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.786 |
| Bcf | 1.056 |
| Igc50 | 4.401 |
| Lc50 | 5.032 |
| Lc50dm | 6.651 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.054 |
| Nr-aromatase | 0.926 |
| Nr-er | 0.15 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.644 |
| Sr-are | 0.591 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.698 |
| Sr-mmp | 0.737 |
| Sr-p53 | 0.76 |
| Vol | 428.047 |
| Dense | 0.968 |
| Flex | 0.333 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.705 |
| Synth | 4.336 |
| Fsp3 | 0.583 |
| Mce-18 | 90.947 |
| Natural product-likeness | -0.094 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |