| General Information | |
|---|---|
| ZINC ID | ZINC000028395779 |
| Molecular Weight (Da) | 319 |
| SMILES | CCCCCn1c(C)c(C(=O)Cc2ccccc2)c2ccccc21 |
| Molecular Formula | C22N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.421 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 24 |
| LogP | 5.608 |
| Activity (Ki) in nM | 181.97 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.29126215 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.64 |
| Xlogp3 | 5.35 |
| Wlogp | 5.57 |
| Mlogp | 3.94 |
| Silicos-it log p | 5.84 |
| Consensus log p | 4.87 |
| Esol log s | -5.19 |
| Esol solubility (mg/ml) | 0.00206 |
| Esol solubility (mol/l) | 0.00000643 |
| Esol class | Moderately |
| Ali log s | -5.56 |
| Ali solubility (mg/ml) | 0.00087 |
| Ali solubility (mol/l) | 0.00000272 |
| Ali class | Moderately |
| Silicos-it logsw | -7.7 |
| Silicos-it solubility (mg/ml) | 0.00000636 |
| Silicos-it solubility (mol/l) | 1.99E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.45 |
| 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 | 1 |
| Synthetic accessibility | 2.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.574 |
| Logd | 4.648 |
| Logp | 5.604 |
| F (20%) | 0.788 |
| F (30%) | 0.254 |
| Mdck | 1.45E-05 |
| Ppb | 0.9682 |
| Vdss | 0.67 |
| Fu | 0.0127 |
| Cyp1a2-inh | 0.82 |
| Cyp1a2-sub | 0.779 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.098 |
| Cl | 8.098 |
| T12 | 0.055 |
| H-ht | 0.144 |
| Dili | 0.899 |
| Roa | 0.16 |
| Fdamdd | 0.647 |
| Skinsen | 0.086 |
| Ec | 0.003 |
| Ei | 0.419 |
| Respiratory | 0.449 |
| Bcf | 2.656 |
| Igc50 | 5.145 |
| Lc50 | 6.699 |
| Lc50dm | 6.085 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.663 |
| Nr-aromatase | 0.029 |
| Nr-er | 0.559 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.111 |
| Sr-are | 0.14 |
| Sr-atad5 | 0.048 |
| Sr-hse | 0.117 |
| Sr-mmp | 0.319 |
| Sr-p53 | 0.025 |
| Vol | 362.094 |
| Dense | 0.882 |
| Flex | 0.412 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.412 |
| Synth | 1.94 |
| Fsp3 | 0.318 |
| Mce-18 | 16 |
| Natural product-likeness | -0.69 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |