| General Information | |
|---|---|
| ZINC ID | ZINC000040973564 |
| Molecular Weight (Da) | 432 |
| SMILES | CCCCCn1cc(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccc(N3CCCC3)cc21 |
| Molecular Formula | C27N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.255 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 5.694 |
| Activity (Ki) in nM | 158.489 |
| Polar Surface Area (PSA) | 54.34 |
| 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 | 1.00497543 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.74 |
| Xlogp3 | 6.03 |
| Wlogp | 4.58 |
| Mlogp | 3.25 |
| Silicos-it log p | 5.21 |
| Consensus log p | 4.56 |
| Esol log s | -6.09 |
| Esol solubility (mg/ml) | 0.00035 |
| Esol solubility (mol/l) | 0.00000081 |
| Esol class | Poorly sol |
| Ali log s | -6.95 |
| Ali solubility (mg/ml) | 0.0000485 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.08 |
| Silicos-it solubility (mg/ml) | 0.00000359 |
| Silicos-it solubility (mol/l) | 8.32E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.65 |
| 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 | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.607 |
| Logd | 4.025 |
| Logp | 5.639 |
| F (20%) | 0.026 |
| F (30%) | 0.764 |
| Mdck | - |
| Ppb | 96.34% |
| Vdss | 1.523 |
| Fu | 2.15% |
| Cyp1a2-inh | 0.266 |
| Cyp1a2-sub | 0.417 |
| Cyp2c19-inh | 0.655 |
| Cyp2c19-sub | 0.067 |
| Cl | 2.581 |
| T12 | 0.039 |
| H-ht | 0.928 |
| Dili | 0.893 |
| Roa | 0.047 |
| Fdamdd | 0.867 |
| Skinsen | 0.682 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.449 |
| Bcf | 1.204 |
| Igc50 | 4.944 |
| Lc50 | 5.681 |
| Lc50dm | 5.593 |
| Nr-ar | 0.684 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.734 |
| Nr-aromatase | 0.884 |
| Nr-er | 0.358 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.396 |
| Sr-are | 0.737 |
| Sr-atad5 | 0.1 |
| Sr-hse | 0.517 |
| Sr-mmp | 0.587 |
| Sr-p53 | 0.83 |
| Vol | 468.165 |
| Dense | 0.921 |
| Flex | 0.375 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.494 |
| Synth | 2.678 |
| Fsp3 | 0.407 |
| Mce-18 | 70.632 |
| Natural product-likeness | -1.227 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |