| General Information | |
|---|---|
| ZINC ID | ZINC000035815769 |
| Molecular Weight (Da) | 387 |
| SMILES | O=C(NCC1CCCCC1)c1ccncc1NC(=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 | 3630.78 |
| 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 | 1.01016855 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.29 |
| Ilogp | 2.89 |
| Xlogp3 | 5.14 |
| Wlogp | 4.61 |
| Mlogp | 3.05 |
| Silicos-it log p | 4.28 |
| Consensus log p | 3.99 |
| 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 | 2.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.66 |
| Logd | 3.867 |
| Logp | 5.029 |
| F (20%) | 0.699 |
| F (30%) | 0.995 |
| Mdck | - |
| Ppb | 96.66% |
| Vdss | 1.388 |
| Fu | 0.82% |
| Cyp1a2-inh | 0.688 |
| Cyp1a2-sub | 0.172 |
| Cyp2c19-inh | 0.933 |
| Cyp2c19-sub | 0.098 |
| Cl | 3.028 |
| T12 | 0.131 |
| H-ht | 0.908 |
| Dili | 0.951 |
| Roa | 0.562 |
| Fdamdd | 0.194 |
| Skinsen | 0.364 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.706 |
| Bcf | 1.308 |
| Igc50 | 4.75 |
| Lc50 | 5.096 |
| Lc50dm | 5.355 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.943 |
| Nr-aromatase | 0.952 |
| Nr-er | 0.249 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.676 |
| Sr-are | 0.845 |
| Sr-atad5 | 0.41 |
| Sr-hse | 0.741 |
| Sr-mmp | 0.821 |
| Sr-p53 | 0.589 |
| Vol | 413.64 |
| Dense | 0.936 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.661 |
| Synth | 2.086 |
| Fsp3 | 0.292 |
| Mce-18 | 47.742 |
| Natural product-likeness | -1.111 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |