| General Information | |
|---|---|
| ZINC ID | ZINC000016514877 |
| Molecular Weight (Da) | 492 |
| SMILES | Cc1ccc(Cc2nsc(N3CCCN(C(=O)Nc4c(C(C)C)cccc4C(C)C)CC3)n2)cc1 |
| Molecular Formula | C28N5O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 150.947 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 7.149 |
| Activity (Ki) in nM | 1778.28 |
| Polar Surface Area (PSA) | 89.6 |
| 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 | 1.1209855 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.19 |
| Xlogp3 | 6.8 |
| Wlogp | 5.48 |
| Mlogp | 4.07 |
| Silicos-it log p | 6.13 |
| Consensus log p | 5.33 |
| Esol log s | -7 |
| Esol solubility (mg/ml) | 0.0000487 |
| Esol solubility (mol/l) | 9.91E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.49 |
| Ali solubility (mg/ml) | 0.00000159 |
| Ali solubility (mol/l) | 3.24E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.29 |
| Silicos-it solubility (mg/ml) | 0.00000255 |
| Silicos-it solubility (mol/l) | 5.18E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.47 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| 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 | 4.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.424 |
| Logd | 4.917 |
| Logp | 5.452 |
| F (20%) | 0.471 |
| F (30%) | 0.076 |
| Mdck | - |
| Ppb | 99.99% |
| Vdss | 1.828 |
| Fu | 0.92% |
| Cyp1a2-inh | 0.087 |
| Cyp1a2-sub | 0.955 |
| Cyp2c19-inh | 0.902 |
| Cyp2c19-sub | 0.916 |
| Cl | 3.395 |
| T12 | 0.148 |
| H-ht | 0.948 |
| Dili | 0.928 |
| Roa | 0.855 |
| Fdamdd | 0.202 |
| Skinsen | 0.126 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.894 |
| Bcf | 1.725 |
| Igc50 | 3.874 |
| Lc50 | 5.293 |
| Lc50dm | 5.303 |
| Nr-ar | 0.193 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.869 |
| Nr-aromatase | 0.607 |
| Nr-er | 0.367 |
| Nr-er-lbd | 0.078 |
| Nr-ppar-gamma | 0.268 |
| Sr-are | 0.856 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.253 |
| Sr-mmp | 0.671 |
| Sr-p53 | 0.031 |
| Vol | 517.173 |
| Dense | 0.95 |
| Flex | 0.32 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.432 |
| Synth | 2.569 |
| Fsp3 | 0.464 |
| Mce-18 | 53.854 |
| Natural product-likeness | -1.529 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |