| General Information | |
|---|---|
| ZINC ID | ZINC000040865939 |
| Molecular Weight (Da) | 438 |
| SMILES | C[C@H](CO)NC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCCc1ccccc1 |
| Molecular Formula | C29N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.079 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 32 |
| LogP | 7.344 |
| Activity (Ki) in nM | 75.8578 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 0.895 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.62 |
| Xlogp3 | 7.41 |
| Wlogp | 6.85 |
| Mlogp | 5.99 |
| Silicos-it log p | 5.34 |
| Consensus log p | 6.07 |
| Esol log s | -7.78 |
| Esol solubility (mg/ml) | 0.00000814 |
| Esol solubility (mol/l) | 1.67E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.53 |
| Ali solubility (mg/ml) | 0.00000144 |
| Ali solubility (mol/l) | 2.95E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.74 |
| Silicos-it solubility (mg/ml) | 0.00000089 |
| Silicos-it solubility (mol/l) | 1.84E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.01 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.809 |
| Logd | 3.44 |
| Logp | 3.064 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.78% |
| Vdss | 2.421 |
| Fu | 0.81% |
| Cyp1a2-inh | 0.249 |
| Cyp1a2-sub | 0.789 |
| Cyp2c19-inh | 0.649 |
| Cyp2c19-sub | 0.066 |
| Cl | 4.096 |
| T12 | 0.947 |
| H-ht | 0.53 |
| Dili | 0.024 |
| Roa | 0.005 |
| Fdamdd | 0.372 |
| Skinsen | 0.968 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.839 |
| Bcf | 1.386 |
| Igc50 | 5.172 |
| Lc50 | 2.328 |
| Lc50dm | 4.05 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.309 |
| Nr-er | 0.073 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.821 |
| Sr-are | 0.679 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.942 |
| Sr-mmp | 0.519 |
| Sr-p53 | 0.063 |
| Vol | 509.069 |
| Dense | 0.859 |
| Flex | 1.727 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.195 |
| Synth | 3.192 |
| Fsp3 | 0.483 |
| Mce-18 | 12 |
| Natural product-likeness | 0.437 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |