| General Information | |
|---|---|
| ZINC ID | ZINC000095598261 |
| Molecular Weight (Da) | 387 |
| SMILES | O=C(NCC1CCCCC1)c1cnccc1NC(=O)c1cccc2ccccc12 |
| Molecular Formula | C24N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.828 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.769 |
| Activity (Ki) in nM | 1412.54 |
| Polar Surface Area (PSA) | 71.09 |
| 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 | 0.98504316 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.29 |
| Ilogp | 2.85 |
| Xlogp3 | 5.14 |
| Wlogp | 4.61 |
| Mlogp | 3.05 |
| Silicos-it log p | 4.28 |
| Consensus log p | 3.98 |
| Esol log s | -5.43 |
| Esol solubility (mg/ml) | 0.00145 |
| Esol solubility (mol/l) | 0.00000374 |
| Esol class | Moderately |
| Ali log s | -6.38 |
| Ali solubility (mg/ml) | 0.000162 |
| Ali solubility (mol/l) | 0.00000041 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.99 |
| Silicos-it solubility (mg/ml) | 0.00000395 |
| Silicos-it solubility (mol/l) | 1.02E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.01 |
| 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 | 2.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.793 |
| Logd | 3.958 |
| Logp | 4.83 |
| F (20%) | 0.099 |
| F (30%) | 0.996 |
| Mdck | - |
| Ppb | 97.40% |
| Vdss | 1.04 |
| Fu | 1.10% |
| Cyp1a2-inh | 0.691 |
| Cyp1a2-sub | 0.119 |
| Cyp2c19-inh | 0.955 |
| Cyp2c19-sub | 0.068 |
| Cl | 3.076 |
| T12 | 0.24 |
| H-ht | 0.967 |
| Dili | 0.94 |
| Roa | 0.729 |
| Fdamdd | 0.817 |
| Skinsen | 0.489 |
| Ec | 0.003 |
| Ei | 0.061 |
| Respiratory | 0.259 |
| Bcf | 1.238 |
| Igc50 | 4.778 |
| Lc50 | 5.586 |
| Lc50dm | 5.807 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.937 |
| Nr-aromatase | 0.975 |
| Nr-er | 0.275 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.175 |
| Sr-are | 0.759 |
| Sr-atad5 | 0.159 |
| Sr-hse | 0.879 |
| Sr-mmp | 0.858 |
| Sr-p53 | 0.513 |
| Vol | 413.64 |
| Dense | 0.936 |
| Flex | 0.231 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.703 |
| Synth | 2.651 |
| Fsp3 | 0.292 |
| Mce-18 | 47.742 |
| Natural product-likeness | -0.937 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |