| General Information | |
|---|---|
| ZINC ID | ZINC000095555212 |
| Molecular Weight (Da) | 399 |
| SMILES | CCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c(=O)cc1C(C)(C)C |
| Molecular Formula | C25N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.921 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 5.859 |
| Activity (Ki) in nM | 9.55 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.52607077 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.76 |
| Ilogp | 3.91 |
| Xlogp3 | 5.63 |
| Wlogp | 4.89 |
| Mlogp | 3.57 |
| Silicos-it log p | 4.84 |
| Consensus log p | 4.57 |
| Esol log s | -5.48 |
| Esol solubility (mg/ml) | 0.00131 |
| Esol solubility (mol/l) | 0.00000329 |
| Esol class | Moderately |
| Ali log s | -6.47 |
| Ali solubility (mg/ml) | 0.000136 |
| Ali solubility (mol/l) | 0.00000034 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.86 |
| Silicos-it solubility (mg/ml) | 0.000546 |
| Silicos-it solubility (mol/l) | 0.00000137 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.73 |
| 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 | 3 |
| Synthetic accessibility | 5.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.146 |
| Logd | 4.215 |
| Logp | 5.426 |
| F (20%) | 0.136 |
| F (30%) | 0.059 |
| Mdck | 1.25E-05 |
| Ppb | 0.9474 |
| Vdss | 0.856 |
| Fu | 0.0208 |
| Cyp1a2-inh | 0.086 |
| Cyp1a2-sub | 0.411 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.221 |
| Cl | 2.953 |
| T12 | 0.031 |
| H-ht | 0.399 |
| Dili | 0.391 |
| Roa | 0.119 |
| Fdamdd | 0.031 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.112 |
| Bcf | 3.194 |
| Igc50 | 5.017 |
| Lc50 | 6.207 |
| Lc50dm | 6.406 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.012 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.214 |
| Nr-er-lbd | 0.053 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.541 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.579 |
| Sr-mmp | 0.885 |
| Sr-p53 | 0.051 |
| Vol | 435.758 |
| Dense | 0.914 |
| Flex | 0.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.694 |
| Synth | 3.942 |
| Fsp3 | 0.76 |
| Mce-18 | 61.364 |
| Natural product-likeness | -0.532 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |