| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000095556481 |
| Molecular Weight (Da) | 435 |
| SMILES | CCC[C@H]1COc2cccc3c(=O)c(C(=O)NC45CC6C[C@](C)(C4)C[C@@](C)(C6)C5)cn1c23 |
| Molecular Formula | C27N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000095556481 |
| Molar Refractivity | 121.385 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 5.04 |
| Activity (Ki) in nM | 199.526 |
| Polar Surface Area (PSA) | 60.33 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000095556481 |
| 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 | - |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | + |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | + |
| 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 | 0.83532995 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.79 |
| Xlogp3 | 5.71 |
| Wlogp | 5.21 |
| Mlogp | 3.48 |
| Silicos-it log p | 5.19 |
| Consensus log p | 4.68 |
| Esol log s | -6.03 |
| Esol solubility (mg/ml) | 0.000403 |
| Esol solubility (mol/l) | 0.00000092 |
| Esol class | Poorly sol |
| Ali log s | -6.74 |
| Ali solubility (mg/ml) | 0.0000785 |
| Ali solubility (mol/l) | 0.00000018 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.21 |
| Silicos-it solubility (mg/ml) | 0.0000268 |
| Silicos-it solubility (mol/l) | 6.17E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.9 |
| 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 | 2 |
| Synthetic accessibility | 5.98 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -5.742 |
| Logd | 3.815 |
| Logp | 5.383 |
| F (20%) | 0.002 |
| F (30%) | 0.493 |
| Mdck | - |
| Ppb | 90.41% |
| Vdss | 0.725 |
| Fu | 5.26% |
| Cyp1a2-inh | 0.067 |
| Cyp1a2-sub | 0.634 |
| Cyp2c19-inh | 0.453 |
| Cyp2c19-sub | 0.848 |
| Cl | 1.236 |
| T12 | 0.048 |
| H-ht | 0.971 |
| Dili | 0.726 |
| Roa | 0.157 |
| Fdamdd | 0.967 |
| Skinsen | 0.905 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.285 |
| Bcf | 1.662 |
| Igc50 | 4.07 |
| Lc50 | 3.526 |
| Lc50dm | 5.68 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.919 |
| Nr-aromatase | 0.079 |
| Nr-er | 0.078 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.616 |
| Sr-atad5 | 0.471 |
| Sr-hse | 0.745 |
| Sr-mmp | 0.733 |
| Sr-p53 | 0.755 |
| Vol | 456.755 |
| Dense | 0.951 |
| Flex | 0.172 |
| Nstereo | 5 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.718 |
| Synth | 5.396 |
| Fsp3 | 0.63 |
| Mce-18 | 127.636 |
| Natural product-likeness | -0.271 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |