| General Information | |
|---|---|
| ZINC ID | ZINC000040408309 |
| Molecular Weight (Da) | 420 |
| SMILES | Cc1ccc([C@H](C(=O)NCCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1 |
| Molecular Formula | C30N1O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.407 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 6.699 |
| Activity (Ki) in nM | 645.654 |
| Polar Surface Area (PSA) | 29.1 |
| 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 | 1.09992289 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.91 |
| Xlogp3 | 6.96 |
| Wlogp | 6.47 |
| Mlogp | 5.81 |
| Silicos-it log p | 7.27 |
| Consensus log p | 6.08 |
| Esol log s | -6.79 |
| Esol solubility (mg/ml) | 0.0000685 |
| Esol solubility (mol/l) | 0.00000016 |
| Esol class | Poorly sol |
| Ali log s | -7.38 |
| Ali solubility (mg/ml) | 0.0000173 |
| Ali solubility (mol/l) | 4.12E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.15 |
| Silicos-it solubility (mg/ml) | 0 |
| Silicos-it solubility (mol/l) | 7.14E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.92 |
| 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 | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.541 |
| Logd | 4.793 |
| Logp | 6.586 |
| F (20%) | 0.995 |
| F (30%) | 0.062 |
| Mdck | 1.42E-05 |
| Ppb | 0.9924 |
| Vdss | 1.68 |
| Fu | 0.0064 |
| Cyp1a2-inh | 0.056 |
| Cyp1a2-sub | 0.736 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.908 |
| Cl | 4.561 |
| T12 | 0.017 |
| H-ht | 0.693 |
| Dili | 0.218 |
| Roa | 0.089 |
| Fdamdd | 0.817 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.076 |
| Bcf | 2.693 |
| Igc50 | 4.93 |
| Lc50 | 5.89 |
| Lc50dm | 6.751 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.014 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.517 |
| Nr-er-lbd | 0.06 |
| Nr-ppar-gamma | 0.817 |
| Sr-are | 0.104 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.886 |
| Sr-p53 | 0.209 |
| Vol | 478.723 |
| Dense | 0.876 |
| Flex | 0.36 |
| 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 | 0.349 |
| Synth | 2.425 |
| Fsp3 | 0.167 |
| Mce-18 | 40 |
| Natural product-likeness | -0.588 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |