| General Information | |
|---|---|
| ZINC ID | ZINC000066252655 |
| Molecular Weight (Da) | 447 |
| SMILES | CCCCCn1cc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1 |
| Molecular Formula | C29N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.545 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 6.572 |
| Activity (Ki) in nM | 371.535 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.0372672 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.59 |
| Ilogp | 4.35 |
| Xlogp3 | 7.08 |
| Wlogp | 6.04 |
| Mlogp | 4.13 |
| Silicos-it log p | 6.08 |
| Consensus log p | 5.54 |
| Esol log s | -6.74 |
| Esol solubility (mg/ml) | 0.0000804 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -7.97 |
| Ali solubility (mg/ml) | 0.00000477 |
| Ali solubility (mol/l) | 1.07E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.01 |
| Silicos-it solubility (mg/ml) | 0.00000436 |
| Silicos-it solubility (mol/l) | 9.77E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| 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 | 3 |
| Synthetic accessibility | 5.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.868 |
| Logd | 4.939 |
| Logp | 6.369 |
| F (20%) | 0.007 |
| F (30%) | 0.095 |
| Mdck | - |
| Ppb | 96.90% |
| Vdss | 0.836 |
| Fu | 1.67% |
| Cyp1a2-inh | 0.108 |
| Cyp1a2-sub | 0.198 |
| Cyp2c19-inh | 0.629 |
| Cyp2c19-sub | 0.073 |
| Cl | 3.139 |
| T12 | 0.014 |
| H-ht | 0.649 |
| Dili | 0.199 |
| Roa | 0.094 |
| Fdamdd | 0.634 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.438 |
| Bcf | 3.2 |
| Igc50 | 5.033 |
| Lc50 | 5.827 |
| Lc50dm | 6.506 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.135 |
| Nr-aromatase | 0.964 |
| Nr-er | 0.239 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.054 |
| Sr-are | 0.654 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.777 |
| Sr-mmp | 0.871 |
| Sr-p53 | 0.691 |
| Vol | 488.476 |
| Dense | 0.914 |
| Flex | 0.346 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.503 |
| Synth | 4.222 |
| Fsp3 | 0.586 |
| Mce-18 | 96.174 |
| Natural product-likeness | -0.449 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |