| General Information | |
|---|---|
| ZINC ID | ZINC000096938370 |
| Molecular Weight (Da) | 355 |
| SMILES | O=C(c1ccc2c(c1)c1ccccc1n2CCCCl)N1CCCCC1 |
| Molecular Formula | C21Cl1N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.724 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 4.498 |
| Activity (Ki) in nM | 87.096 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 0.95430475 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.42 |
| Xlogp3 | 4.53 |
| Wlogp | 4.67 |
| Mlogp | 4.04 |
| Silicos-it log p | 4.7 |
| Consensus log p | 4.27 |
| Esol log s | -4.95 |
| Esol solubility (mg/ml) | 0.00399 |
| Esol solubility (mol/l) | 0.0000112 |
| Esol class | Moderately |
| Ali log s | -4.78 |
| Ali solubility (mg/ml) | 0.00586 |
| Ali solubility (mol/l) | 0.0000165 |
| Ali class | Moderately |
| Silicos-it logsw | -6.59 |
| Silicos-it solubility (mg/ml) | 0.0000904 |
| Silicos-it solubility (mol/l) | 0.00000025 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.242 |
| Logd | 3.756 |
| Logp | 4.477 |
| F (20%) | 0.006 |
| F (30%) | 0.002 |
| Mdck | 1.31E-05 |
| Ppb | 0.9584 |
| Vdss | 1.21 |
| Fu | 0.0259 |
| Cyp1a2-inh | 0.843 |
| Cyp1a2-sub | 0.561 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.066 |
| Cl | 4.367 |
| T12 | 0.131 |
| H-ht | 0.947 |
| Dili | 0.857 |
| Roa | 0.864 |
| Fdamdd | 0.849 |
| Skinsen | 0.155 |
| Ec | 0.003 |
| Ei | 0.044 |
| Respiratory | 0.799 |
| Bcf | 1.656 |
| Igc50 | 4.61 |
| Lc50 | 5.239 |
| Lc50dm | 5.019 |
| Nr-ar | 0.15 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.665 |
| Nr-aromatase | 0.836 |
| Nr-er | 0.25 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.628 |
| Sr-atad5 | 0.042 |
| Sr-hse | 0.298 |
| Sr-mmp | 0.375 |
| Sr-p53 | 0.701 |
| Vol | 365.086 |
| Dense | 0.97 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 7 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.602 |
| Synth | 2.068 |
| Fsp3 | 0.381 |
| Mce-18 | 46.897 |
| Natural product-likeness | -1.135 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |