| General Information | |
|---|---|
| ZINC ID | ZINC000028876391 |
| Molecular Weight (Da) | 453 |
| SMILES | CCCCCCN1C(c2ccc(Cl)cc2)=CC(C(=O)NN2CCCCC2)=NS1(=O)=O |
| Molecular Formula | C21Cl1N4O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.164 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 3.951 |
| Activity (Ki) in nM | 208.93 |
| Polar Surface Area (PSA) | 90.46 |
| 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 | 0.74359124 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.33 |
| Xlogp3 | 4.53 |
| Wlogp | 3.72 |
| Mlogp | 3.5 |
| Silicos-it log p | 3.19 |
| Consensus log p | 3.65 |
| Esol log s | -5.06 |
| Esol solubility (mg/ml) | 0.00398 |
| Esol solubility (mol/l) | 0.00000878 |
| Esol class | Moderately |
| Ali log s | -6.15 |
| Ali solubility (mg/ml) | 0.000319 |
| Ali solubility (mol/l) | 0.0000007 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.9 |
| Silicos-it solubility (mg/ml) | 0.000574 |
| Silicos-it solubility (mol/l) | 0.00000127 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.85 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 4.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.994 |
| Logd | 3.261 |
| Logp | 4.553 |
| F (20%) | 0.537 |
| F (30%) | 0.48 |
| Mdck | - |
| Ppb | 100.10% |
| Vdss | 0.776 |
| Fu | 0.64% |
| Cyp1a2-inh | 0.139 |
| Cyp1a2-sub | 0.832 |
| Cyp2c19-inh | 0.697 |
| Cyp2c19-sub | 0.87 |
| Cl | 1.977 |
| T12 | 0.129 |
| H-ht | 0.95 |
| Dili | 0.992 |
| Roa | 0.036 |
| Fdamdd | 0.172 |
| Skinsen | 0.416 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.323 |
| Bcf | 0.991 |
| Igc50 | 4.626 |
| Lc50 | 5.456 |
| Lc50dm | 4.303 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.379 |
| Nr-aromatase | 0.503 |
| Nr-er | 0.2 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.452 |
| Sr-are | 0.771 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.259 |
| Sr-mmp | 0.981 |
| Sr-p53 | 0.717 |
| Vol | 434.362 |
| Dense | 1.041 |
| Flex | 0.429 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.608 |
| Synth | 3.031 |
| Fsp3 | 0.524 |
| Mce-18 | 43.938 |
| Natural product-likeness | -0.949 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |