| General Information | |
|---|---|
| ZINC ID | ZINC000040918965 |
| Molecular Weight (Da) | 436 |
| SMILES | COc1ccc([C@H](C(=O)NCCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1 |
| Molecular Formula | C30N1O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.829 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 33 |
| LogP | 6.196 |
| Activity (Ki) in nM | 794.328 |
| Polar Surface Area (PSA) | 38.33 |
| 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 | 0.98902553 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.07 |
| Xlogp3 | 6.57 |
| Wlogp | 6.17 |
| Mlogp | 5.2 |
| Silicos-it log p | 6.81 |
| Consensus log p | 5.76 |
| Esol log s | -6.56 |
| Esol solubility (mg/ml) | 0.000121 |
| Esol solubility (mol/l) | 0.00000027 |
| Esol class | Poorly sol |
| Ali log s | -7.17 |
| Ali solubility (mg/ml) | 0.0000292 |
| Ali solubility (mol/l) | 0.00000006 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.87 |
| Silicos-it solubility (mg/ml) | 5.85E-09 |
| Silicos-it solubility (mol/l) | 1.34E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.29 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.433 |
| Logd | 4.582 |
| Logp | 6.208 |
| F (20%) | 0.993 |
| F (30%) | 0.044 |
| Mdck | 1.48E-05 |
| Ppb | 0.9904 |
| Vdss | 1.612 |
| Fu | 0.008 |
| Cyp1a2-inh | 0.06 |
| Cyp1a2-sub | 0.848 |
| Cyp2c19-inh | 0.91 |
| Cyp2c19-sub | 0.912 |
| Cl | 5.05 |
| T12 | 0.02 |
| H-ht | 0.742 |
| Dili | 0.254 |
| Roa | 0.058 |
| Fdamdd | 0.889 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.171 |
| Bcf | 2.659 |
| Igc50 | 4.94 |
| Lc50 | 6.256 |
| Lc50dm | 6.935 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.024 |
| Nr-aromatase | 0.036 |
| Nr-er | 0.534 |
| Nr-er-lbd | 0.149 |
| Nr-ppar-gamma | 0.749 |
| Sr-are | 0.162 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.89 |
| Sr-p53 | 0.387 |
| Vol | 487.513 |
| Dense | 0.893 |
| Flex | 0.4 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.342 |
| Synth | 2.445 |
| Fsp3 | 0.167 |
| Mce-18 | 40 |
| Natural product-likeness | -0.494 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |