| General Information | |
|---|---|
| ZINC ID | ZINC000096938373 |
| Molecular Weight (Da) | 454 |
| SMILES | O=C(c1ccc2c(c1)c1ccccc1n2CCCN1CCS(=O)(=O)CC1)N1CCCCC1 |
| Molecular Formula | C25N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.497 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 3.388 |
| Activity (Ki) in nM | 251.189 |
| Polar Surface Area (PSA) | 71 |
| 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 | 0.782 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.41 |
| Xlogp3 | 3.12 |
| Wlogp | 3.86 |
| Mlogp | 2.85 |
| Silicos-it log p | 3.26 |
| Consensus log p | 3.3 |
| Esol log s | -4.52 |
| Esol solubility (mg/ml) | 0.0136 |
| Esol solubility (mol/l) | 0.00003 |
| Esol class | Moderately |
| Ali log s | -4.28 |
| Ali solubility (mg/ml) | 0.0238 |
| Ali solubility (mol/l) | 0.0000525 |
| Ali class | Moderately |
| Silicos-it logsw | -6.26 |
| Silicos-it solubility (mg/ml) | 0.000248 |
| Silicos-it solubility (mol/l) | 0.00000054 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.85 |
| 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 | 1 |
| Synthetic accessibility | 3.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.696 |
| Logd | 2.46 |
| Logp | 2.524 |
| F (20%) | 0.993 |
| F (30%) | 0.284 |
| Mdck | 3.32E-05 |
| Ppb | 0.8553 |
| Vdss | 2.259 |
| Fu | 0.1556 |
| Cyp1a2-inh | 0.24 |
| Cyp1a2-sub | 0.732 |
| Cyp2c19-inh | 0.129 |
| Cyp2c19-sub | 0.721 |
| Cl | 4.704 |
| T12 | 0.062 |
| H-ht | 0.69 |
| Dili | 0.857 |
| Roa | 0.096 |
| Fdamdd | 0.421 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.5 |
| Bcf | 0.431 |
| Igc50 | 3.749 |
| Lc50 | 4.204 |
| Lc50dm | 3.92 |
| Nr-ar | 0.152 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.656 |
| Nr-aromatase | 0.062 |
| Nr-er | 0.181 |
| Nr-er-lbd | 0.539 |
| Nr-ppar-gamma | 0.04 |
| Sr-are | 0.814 |
| Sr-atad5 | 0.482 |
| Sr-hse | 0.313 |
| Sr-mmp | 0.06 |
| Sr-p53 | 0.656 |
| Vol | 457.589 |
| Dense | 0.99 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.593 |
| Synth | 2.424 |
| Fsp3 | 0.48 |
| Mce-18 | 67.135 |
| Natural product-likeness | -1.406 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |