| General Information | |
|---|---|
| ZINC ID | ZINC000084731173 |
| Molecular Weight (Da) | 441 |
| SMILES | CCCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21 |
| Molecular Formula | C30N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.574 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 6.335 |
| Activity (Ki) in nM | 20.417 |
| Polar Surface Area (PSA) | 34.03 |
| 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 | 1.07450234 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.16 |
| Xlogp3 | 6.7 |
| Wlogp | 6.74 |
| Mlogp | 5.1 |
| Silicos-it log p | 6.41 |
| Consensus log p | 5.82 |
| Esol log s | -6.6 |
| Esol solubility (mg/ml) | 1.10E-04 |
| Esol solubility (mol/l) | 2.50E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.22 |
| Ali solubility (mg/ml) | 2.66E-05 |
| Ali solubility (mol/l) | 6.05E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.93 |
| Silicos-it solubility (mg/ml) | 5.15E-07 |
| Silicos-it solubility (mol/l) | 1.17E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.23 |
| 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 | 3 |
| Synthetic accessibility | 5.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.928 |
| Logd | 5.481 |
| Logp | 6.832 |
| F (20%) | 0.157 |
| F (30%) | 0.025 |
| Mdck | 3.53E-05 |
| Ppb | 0.9722 |
| Vdss | 1.157 |
| Fu | 0.0094 |
| Cyp1a2-inh | 0.134 |
| Cyp1a2-sub | 0.176 |
| Cyp2c19-inh | 0.527 |
| Cyp2c19-sub | 0.073 |
| Cl | 5.545 |
| T12 | 0.031 |
| H-ht | 0.546 |
| Dili | 0.18 |
| Roa | 0.239 |
| Fdamdd | 0.604 |
| Skinsen | 0.164 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.561 |
| Bcf | 3.185 |
| Igc50 | 5.157 |
| Lc50 | 6.13 |
| Lc50dm | 6.332 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.874 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.421 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.101 |
| Sr-are | 0.689 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.905 |
| Sr-mmp | 0.791 |
| Sr-p53 | 0.695 |
| Vol | 485.789 |
| Dense | 0.906 |
| Flex | 29 |
| Nstereo | 0.276 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.434 |
| Fsp3 | 3.589 |
| Mce-18 | 0.5 |
| Natural product-likeness | 75.778 |
| Alarm nmr | -1.03 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |