| General Information | |
|---|---|
| ZINC ID | ZINC000095563283 |
| Molecular Weight (Da) | 403 |
| SMILES | CC1(C)CCc2sc(NC(=O)c3ccccc3Cl)c(C(=O)NCC3CC3)c21 |
| Molecular Formula | C21Cl1N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.624 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 4.669 |
| Activity (Ki) in nM | 0.55 |
| Polar Surface Area (PSA) | 86.44 |
| 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 | 1.01 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.8 |
| Xlogp3 | 5.53 |
| Wlogp | 4.76 |
| Mlogp | 3.94 |
| Silicos-it log p | 6.1 |
| Consensus log p | 4.83 |
| Esol log s | -5.66 |
| Esol solubility (mg/ml) | 0.000878 |
| Esol solubility (mol/l) | 0.00000218 |
| Esol class | Moderately |
| Ali log s | -7.1 |
| Ali solubility (mg/ml) | 0.0000316 |
| Ali solubility (mol/l) | 7.85E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.32 |
| Silicos-it solubility (mg/ml) | 0.0000194 |
| Silicos-it solubility (mol/l) | 4.82E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.83 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.669 |
| Logd | 4.412 |
| Logp | 5.468 |
| F (20%) | 0.002 |
| F (30%) | 0.029 |
| Mdck | 1.62E-05 |
| Ppb | 0.9994 |
| Vdss | 1.059 |
| Fu | 0.0114 |
| Cyp1a2-inh | 0.615 |
| Cyp1a2-sub | 0.554 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.485 |
| Cl | 1.981 |
| T12 | 0.026 |
| H-ht | 0.648 |
| Dili | 0.571 |
| Roa | 0.673 |
| Fdamdd | 0.771 |
| Skinsen | 0.242 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.394 |
| Bcf | 1.939 |
| Igc50 | 4.506 |
| Lc50 | 5.493 |
| Lc50dm | 5.572 |
| Nr-ar | 0.043 |
| Nr-ar-lbd | 0.362 |
| Nr-ahr | 0.958 |
| Nr-aromatase | 0.851 |
| Nr-er | 0.164 |
| Nr-er-lbd | 0.417 |
| Nr-ppar-gamma | 0.948 |
| Sr-are | 0.716 |
| Sr-atad5 | 0.12 |
| Sr-hse | 0.685 |
| Sr-mmp | 0.916 |
| Sr-p53 | 0.201 |
| Vol | 392.385 |
| Dense | 1.025 |
| Flex | 0.35 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.737 |
| Synth | 2.584 |
| Fsp3 | 0.429 |
| Mce-18 | 57.6 |
| Natural product-likeness | -1.168 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |