| General Information | |
|---|---|
| ZINC ID | ZINC000013979092 |
| Molecular Weight (Da) | 490 |
| SMILES | Cc1ccc(OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(OCCF)cc2)c2cccc(C#N)c2)nc1 |
| Molecular Formula | C29F1N3O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.483 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 36 |
| LogP | 5.9 |
| Activity (Ki) in nM | 43.652 |
| Polar Surface Area (PSA) | 84.24 |
| 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 | 1.048 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.34 |
| Ilogp | 4.25 |
| Xlogp3 | 5.63 |
| Wlogp | 5.72 |
| Mlogp | 3.03 |
| Silicos-it log p | 6.5 |
| Consensus log p | 5.03 |
| Esol log s | -6 |
| Esol solubility (mg/ml) | 0.000489 |
| Esol solubility (mol/l) | 0.00000099 |
| Esol class | Poorly sol |
| Ali log s | -7.16 |
| Ali solubility (mg/ml) | 0.0000337 |
| Ali solubility (mol/l) | 6.88E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.65 |
| Silicos-it solubility (mg/ml) | 0.00000011 |
| Silicos-it solubility (mol/l) | 2.25E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.209 |
| Logd | 3.678 |
| Logp | 5.436 |
| F (20%) | 0.008 |
| F (30%) | 0.263 |
| Mdck | 2.84E-05 |
| Ppb | 1.0006 |
| Vdss | 1.956 |
| Fu | 0.0122 |
| Cyp1a2-inh | 0.15 |
| Cyp1a2-sub | 0.859 |
| Cyp2c19-inh | 0.711 |
| Cyp2c19-sub | 0.372 |
| Cl | 8.636 |
| T12 | 0.043 |
| H-ht | 0.976 |
| Dili | 0.95 |
| Roa | 0.911 |
| Fdamdd | 0.877 |
| Skinsen | 0.024 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.942 |
| Bcf | 1.031 |
| Igc50 | 3.639 |
| Lc50 | 5.069 |
| Lc50dm | 5.397 |
| Nr-ar | 0.071 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.024 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.642 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.512 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.482 |
| Sr-p53 | 0.037 |
| Vol | 518.262 |
| Dense | 0.944 |
| Flex | 0.6 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.395 |
| Synth | 3.497 |
| Fsp3 | 0.345 |
| Mce-18 | 42 |
| Natural product-likeness | -1.089 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |