| General Information | |
|---|---|
| ZINC ID | ZINC000205497024 |
| Molecular Weight (Da) | 381 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCSCC2)no1 |
| Molecular Formula | C18N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.006 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 3.594 |
| Activity (Ki) in nM | 16.982 |
| Polar Surface Area (PSA) | 103.98 |
| 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 | 0.65666937 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.72 |
| Ilogp | 3.01 |
| Xlogp3 | 2.43 |
| Wlogp | 1.98 |
| Mlogp | 1.66 |
| Silicos-it log p | 1.76 |
| Consensus log p | 2.17 |
| Esol log s | -3.48 |
| Esol solubility (mg/ml) | 0.127 |
| Esol solubility (mol/l) | 0.000334 |
| Esol class | Soluble |
| Ali log s | -4.26 |
| Ali solubility (mg/ml) | 0.0211 |
| Ali solubility (mol/l) | 0.0000554 |
| Ali class | Moderately |
| Silicos-it logsw | -3.39 |
| Silicos-it solubility (mg/ml) | 0.156 |
| Silicos-it solubility (mol/l) | 0.000411 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.9 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.185 |
| Logd | 2.759 |
| Logp | 2.701 |
| F (20%) | 0.006 |
| F (30%) | 0.014 |
| Mdck | 8.11E-06 |
| Ppb | 0.8782 |
| Vdss | 0.925 |
| Fu | 0.1564 |
| Cyp1a2-inh | 0.13 |
| Cyp1a2-sub | 0.625 |
| Cyp2c19-inh | 0.852 |
| Cyp2c19-sub | 0.814 |
| Cl | 3.732 |
| T12 | 0.931 |
| H-ht | 0.988 |
| Dili | 0.966 |
| Roa | 0.659 |
| Fdamdd | 0.606 |
| Skinsen | 0.367 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.811 |
| Bcf | 1.023 |
| Igc50 | 2.248 |
| Lc50 | 3.869 |
| Lc50dm | 4.27 |
| Nr-ar | 0.534 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.175 |
| Nr-aromatase | 0.053 |
| Nr-er | 0.32 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.037 |
| Sr-are | 0.57 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.087 |
| Sr-mmp | 0.09 |
| Sr-p53 | 0.036 |
| Vol | 372.536 |
| Dense | 1.021 |
| Flex | 0.25 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.811 |
| Synth | 3.911 |
| Fsp3 | 0.722 |
| Mce-18 | 68.032 |
| Natural product-likeness | -1.124 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |