| General Information | |
|---|---|
| ZINC ID | ZINC000095579388 |
| Molecular Weight (Da) | 450 |
| SMILES | CCCCCn1cc(C(=O)NN2CCCCC2)c(=O)c2ccc(Sc3ccccc3)cc21 |
| Molecular Formula | C26N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.676 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 6.261 |
| Activity (Ki) in nM | 13.183 |
| Polar Surface Area (PSA) | 79.64 |
| 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 | 1.103 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.6 |
| Xlogp3 | 6.12 |
| Wlogp | 5.09 |
| Mlogp | 4.13 |
| Silicos-it log p | 4.91 |
| Consensus log p | 4.97 |
| Esol log s | -6.26 |
| Esol solubility (mg/ml) | 0.000248 |
| Esol solubility (mol/l) | 0.00000055 |
| Esol class | Poorly sol |
| Ali log s | -7.57 |
| Ali solubility (mg/ml) | 0.000012 |
| Ali solubility (mol/l) | 2.66E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.02 |
| Silicos-it solubility (mg/ml) | 0.00000432 |
| Silicos-it solubility (mol/l) | 9.62E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.7 |
| 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 | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.827 |
| Logd | 4.217 |
| Logp | 5.265 |
| F (20%) | 0.869 |
| F (30%) | 0.009 |
| Mdck | 1.53E-05 |
| Ppb | 0.9664 |
| Vdss | 1.631 |
| Fu | 0.0184 |
| Cyp1a2-inh | 0.155 |
| Cyp1a2-sub | 0.831 |
| Cyp2c19-inh | 0.887 |
| Cyp2c19-sub | 0.679 |
| Cl | 3.879 |
| T12 | 0.017 |
| H-ht | 0.472 |
| Dili | 0.949 |
| Roa | 0.037 |
| Fdamdd | 0.761 |
| Skinsen | 0.086 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.833 |
| Bcf | 1.154 |
| Igc50 | 4.921 |
| Lc50 | 3.94 |
| Lc50dm | 5.47 |
| Nr-ar | 0.101 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.864 |
| Nr-aromatase | 0.893 |
| Nr-er | 0.532 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.694 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.801 |
| Sr-mmp | 0.869 |
| Sr-p53 | 0.689 |
| Vol | 469.378 |
| Dense | 0.957 |
| Flex | 0.36 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.463 |
| Synth | 2.549 |
| Fsp3 | 0.385 |
| Mce-18 | 47.833 |
| Natural product-likeness | -1.137 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |