| General Information | |
|---|---|
| ZINC ID | ZINC000034705106 |
| Molecular Weight (Da) | 478 |
| SMILES | CC(C)(C)c1ccc(C(=O)N2[C@H](C(=O)NCc3ccccn3)CS[C@@H]2c2cccc(F)c2)cc1 |
| Molecular Formula | C27F1N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.546 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 4.909 |
| Activity (Ki) in nM | 7413.1 |
| Polar Surface Area (PSA) | 87.6 |
| 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 | 1.06817174 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.18 |
| Xlogp3 | 5.04 |
| Wlogp | 4.65 |
| Mlogp | 3.72 |
| Silicos-it log p | 5.15 |
| Consensus log p | 4.35 |
| Esol log s | -5.84 |
| Esol solubility (mg/ml) | 0.00069 |
| Esol solubility (mol/l) | 0.00000145 |
| Esol class | Moderately |
| Ali log s | -6.62 |
| Ali solubility (mg/ml) | 0.000114 |
| Ali solubility (mol/l) | 0.00000023 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.56 |
| Silicos-it solubility (mg/ml) | 0.0000013 |
| Silicos-it solubility (mol/l) | 2.73E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.63 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 4.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.716 |
| Logd | 3.787 |
| Logp | 4.657 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.57% |
| Vdss | 0.965 |
| Fu | 1.13% |
| Cyp1a2-inh | 0.169 |
| Cyp1a2-sub | 0.108 |
| Cyp2c19-inh | 0.95 |
| Cyp2c19-sub | 0.156 |
| Cl | 3.034 |
| T12 | 0.126 |
| H-ht | 0.851 |
| Dili | 0.981 |
| Roa | 0.176 |
| Fdamdd | 0.786 |
| Skinsen | 0.091 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.029 |
| Bcf | 0.906 |
| Igc50 | 3.688 |
| Lc50 | 5.038 |
| Lc50dm | 4.773 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.072 |
| Nr-aromatase | 0.105 |
| Nr-er | 0.29 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.819 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.694 |
| Sr-p53 | 0.007 |
| Vol | 487.468 |
| Dense | 0.979 |
| Flex | 0.32 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.556 |
| Synth | 3.168 |
| Fsp3 | 0.296 |
| Mce-18 | 79.286 |
| Natural product-likeness | -1.632 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |