| General Information | |
|---|---|
| ZINC ID | ZINC000013680180 |
| Molecular Weight (Da) | 372 |
| SMILES | Cc1ccc(N2C(=O)[C@@H](c3ccccc3)N(c3ccc(C)cc3)C2=S)cc1 |
| Molecular Formula | C23N2O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.945 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 6.615 |
| Activity (Ki) in nM | 5011.87 |
| Polar Surface Area (PSA) | 55.64 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.0771029 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.13 |
| Ilogp | 3.73 |
| Xlogp3 | 5.46 |
| Wlogp | 4.1 |
| Mlogp | 3.81 |
| Silicos-it log p | 5.29 |
| Consensus log p | 4.48 |
| Esol log s | -5.88 |
| Esol solubility (mg/ml) | 0.000486 |
| Esol solubility (mol/l) | 0.0000013 |
| Esol class | Moderately |
| Ali log s | -6.39 |
| Ali solubility (mg/ml) | 0.000153 |
| Ali solubility (mol/l) | 0.00000041 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.4 |
| Silicos-it solubility (mg/ml) | 0.0000147 |
| Silicos-it solubility (mol/l) | 3.95E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.7 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.054 |
| Logd | 5.008 |
| Logp | 4.659 |
| F (20%) | 0.025 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.73% |
| Vdss | 0.608 |
| Fu | 1.48% |
| Cyp1a2-inh | 0.586 |
| Cyp1a2-sub | 0.178 |
| Cyp2c19-inh | 0.735 |
| Cyp2c19-sub | 0.244 |
| Cl | 5.576 |
| T12 | 0.744 |
| H-ht | 0.3 |
| Dili | 0.965 |
| Roa | 0.618 |
| Fdamdd | 0.976 |
| Skinsen | 0.097 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.089 |
| Bcf | 2.66 |
| Igc50 | 5.112 |
| Lc50 | 5.607 |
| Lc50dm | 5.579 |
| Nr-ar | 0.044 |
| Nr-ar-lbd | 0.076 |
| Nr-ahr | 0.378 |
| Nr-aromatase | 0.931 |
| Nr-er | 0.89 |
| Nr-er-lbd | 0.705 |
| Nr-ppar-gamma | 0.718 |
| Sr-are | 0.917 |
| Sr-atad5 | 0.55 |
| Sr-hse | 0.073 |
| Sr-mmp | 0.89 |
| Sr-p53 | 0.686 |
| Vol | 392.43 |
| Dense | 0.948 |
| Flex | 0.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.448 |
| Synth | 2.248 |
| Fsp3 | 0.087 |
| Mce-18 | 22 |
| Natural product-likeness | -0.728 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |