| General Information | |
|---|---|
| ZINC ID | ZINC000066252701 |
| Molecular Weight (Da) | 461 |
| SMILES | CCCCCn1cc(C(=O)NCC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c(=O)cc1-c1ccccc1 |
| Molecular Formula | C30N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.077 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 6.607 |
| Activity (Ki) in nM | 457.088 |
| 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 | 0.89321672 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.32 |
| Xlogp3 | 7.44 |
| Wlogp | 6.43 |
| Mlogp | 4.32 |
| Silicos-it log p | 6.88 |
| Consensus log p | 5.88 |
| Esol log s | -7.05 |
| Esol solubility (mg/ml) | 0.000041 |
| Esol solubility (mol/l) | 0.00000008 |
| Esol class | Poorly sol |
| Ali log s | -8.34 |
| Ali solubility (mg/ml) | 0.00000208 |
| Ali solubility (mol/l) | 4.52E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.18 |
| Silicos-it solubility (mg/ml) | 0.0000003 |
| Silicos-it solubility (mol/l) | 6.64E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.83 |
| Lipinski number of violations | 1 |
| 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 | -5.651 |
| Logd | 4.457 |
| Logp | 6.531 |
| F (20%) | 0.006 |
| F (30%) | 0.594 |
| Mdck | - |
| Ppb | 94.15% |
| Vdss | 0.563 |
| Fu | 3.11% |
| Cyp1a2-inh | 0.052 |
| Cyp1a2-sub | 0.195 |
| Cyp2c19-inh | 0.538 |
| Cyp2c19-sub | 0.824 |
| Cl | 1.663 |
| T12 | 0.042 |
| H-ht | 0.966 |
| Dili | 0.394 |
| Roa | 0.259 |
| Fdamdd | 0.927 |
| Skinsen | 0.564 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.311 |
| Bcf | 1.631 |
| Igc50 | 4.521 |
| Lc50 | 3.719 |
| Lc50dm | 5.803 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.773 |
| Nr-aromatase | 0.559 |
| Nr-er | 0.075 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.191 |
| Sr-atad5 | 0.134 |
| Sr-hse | 0.705 |
| Sr-mmp | 0.677 |
| Sr-p53 | 0.163 |
| Vol | 505.772 |
| Dense | 0.91 |
| Flex | 0.346 |
| Nstereo | 4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.461 |
| Synth | 5.065 |
| Fsp3 | 0.6 |
| Mce-18 | 105.917 |
| Natural product-likeness | -0.342 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |