| General Information | |
|---|---|
| ZINC ID | ZINC000028710486 |
| Molecular Weight (Da) | 412 |
| SMILES | O=C(c1cccc2ccccc12)c1ccc(OCCN2CCOCC2)c2ccccc12 |
| Molecular Formula | C27N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.091 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 4.861 |
| Activity (Ki) in nM | 1096.48 |
| Polar Surface Area (PSA) | 38.77 |
| 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 | 0.97976779 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.94 |
| Xlogp3 | 5.4 |
| Wlogp | 4.55 |
| Mlogp | 3.03 |
| Silicos-it log p | 5.67 |
| Consensus log p | 4.52 |
| Esol log s | -5.87 |
| Esol solubility (mg/ml) | 0.000549 |
| Esol solubility (mol/l) | 0.00000133 |
| Esol class | Moderately |
| Ali log s | -5.97 |
| Ali solubility (mg/ml) | 0.000442 |
| Ali solubility (mol/l) | 0.00000107 |
| Ali class | Moderately |
| Silicos-it logsw | -8.86 |
| Silicos-it solubility (mg/ml) | 0.00000056 |
| Silicos-it solubility (mol/l) | 1.37E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.98 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 2.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.033 |
| Logd | 4.216 |
| Logp | 5.172 |
| F (20%) | 0.954 |
| F (30%) | 0.975 |
| Mdck | - |
| Ppb | 98.82% |
| Vdss | 1.735 |
| Fu | 0.50% |
| Cyp1a2-inh | 0.735 |
| Cyp1a2-sub | 0.632 |
| Cyp2c19-inh | 0.765 |
| Cyp2c19-sub | 0.071 |
| Cl | 9.403 |
| T12 | 0.011 |
| H-ht | 0.199 |
| Dili | 0.926 |
| Roa | 0.495 |
| Fdamdd | 0.043 |
| Skinsen | 0.679 |
| Ec | 0.003 |
| Ei | 0.057 |
| Respiratory | 0.257 |
| Bcf | 1.671 |
| Igc50 | 4.928 |
| Lc50 | 5.517 |
| Lc50dm | 6.256 |
| Nr-ar | 0.031 |
| Nr-ar-lbd | 0.14 |
| Nr-ahr | 0.853 |
| Nr-aromatase | 0.861 |
| Nr-er | 0.629 |
| Nr-er-lbd | 0.052 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.911 |
| Sr-atad5 | 0.521 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.685 |
| Sr-p53 | 0.492 |
| Vol | 441.132 |
| Dense | 0.932 |
| Flex | 0.207 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.422 |
| Synth | 2.108 |
| Fsp3 | 0.222 |
| Mce-18 | 53.818 |
| Natural product-likeness | -0.892 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |