| General Information | |
|---|---|
| ZINC ID | ZINC000095553639 |
| Molecular Weight (Da) | 469 |
| SMILES | C[C@@]12CC3CC(NC(=O)c4cn5c6c(cccc6c4=O)OC[C@@H]5c4ccccc4)(C1)C[C@](C)(C3)C2 |
| Molecular Formula | C30N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.124 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 35 |
| LogP | 5.295 |
| Activity (Ki) in nM | 3.467 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.11240887 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.47 |
| Ilogp | 4.27 |
| Xlogp3 | 5.92 |
| Wlogp | 5.46 |
| Mlogp | 3.84 |
| Silicos-it log p | 5.43 |
| Consensus log p | 4.99 |
| Esol log s | -6.55 |
| Esol solubility (mg/ml) | 0.000132 |
| Esol solubility (mol/l) | 0.00000028 |
| Esol class | Poorly sol |
| Ali log s | -6.96 |
| Ali solubility (mg/ml) | 0.0000512 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.49 |
| Silicos-it solubility (mg/ml) | 0.0000015 |
| Silicos-it solubility (mol/l) | 3.20E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 6.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.241 |
| Logd | 3.821 |
| Logp | 5.621 |
| F (20%) | 0.003 |
| F (30%) | 0.459 |
| Mdck | 2.01E-05 |
| Ppb | 0.9571 |
| Vdss | 0.882 |
| Fu | 0.0239 |
| Cyp1a2-inh | 0.064 |
| Cyp1a2-sub | 0.623 |
| Cyp2c19-inh | 0.637 |
| Cyp2c19-sub | 0.799 |
| Cl | 0.856 |
| T12 | 0.035 |
| H-ht | 0.961 |
| Dili | 0.959 |
| Roa | 0.409 |
| Fdamdd | 0.986 |
| Skinsen | 0.463 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.251 |
| Bcf | 1.713 |
| Igc50 | 4.453 |
| Lc50 | 5.191 |
| Lc50dm | 5.696 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.928 |
| Nr-aromatase | 0.097 |
| Nr-er | 0.12 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.614 |
| Sr-atad5 | 0.691 |
| Sr-hse | 0.775 |
| Sr-mmp | 0.793 |
| Sr-p53 | 0.824 |
| Vol | 492.177 |
| Dense | 0.951 |
| Flex | 0.114 |
| Nstereo | 5 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.555 |
| Synth | 5.246 |
| Fsp3 | 0.467 |
| Mce-18 | 141.818 |
| Natural product-likeness | -0.382 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |