| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000013817337 |
| Molecular Weight (Da) | 412 |
| SMILES | COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN(C)C)c12 |
| Molecular Formula | C25N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000013817337 |
| Molar Refractivity | 119.681 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 4.183 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 46.5 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000013817337 |
| 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 | 0.78142386 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.33 |
| Xlogp3 | 4.59 |
| Wlogp | 4.46 |
| Mlogp | 3.19 |
| Silicos-it log p | 4.2 |
| Consensus log p | 4.16 |
| Esol log s | -5.04 |
| Esol solubility (mg/ml) | 3.72E-03 |
| Esol solubility (mol/l) | 9.05E-06 |
| Esol class | Moderately |
| Ali log s | -5.29 |
| Ali solubility (mg/ml) | 2.11E-03 |
| Ali solubility (mol/l) | 5.12E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.42 |
| Silicos-it solubility (mg/ml) | 1.55E-04 |
| Silicos-it solubility (mol/l) | 3.78E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.55 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.12 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -5.091 |
| Logd | 3.905 |
| Logp | 4.694 |
| F (20%) | 0.605 |
| F (30%) | 0.541 |
| Mdck | 1.10E-05 |
| Ppb | 0.8118 |
| Vdss | 2.629 |
| Fu | 0.1752 |
| Cyp1a2-inh | 0.149 |
| Cyp1a2-sub | 0.88 |
| Cyp2c19-inh | 0.403 |
| Cyp2c19-sub | 0.966 |
| Cl | 6.714 |
| T12 | 0.07 |
| H-ht | 0.45 |
| Dili | 0.543 |
| Roa | 0.815 |
| Fdamdd | 0.936 |
| Skinsen | 0.157 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.794 |
| Bcf | 1.488 |
| Igc50 | 4.431 |
| Lc50 | 5.963 |
| Lc50dm | 6.813 |
| Nr-ar | 0.453 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.231 |
| Nr-er | 0.241 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.037 |
| Sr-are | 0.178 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.054 |
| Sr-mmp | 0.308 |
| Sr-p53 | 0.224 |
| Vol | 444.119 |
| Dense | 0.926 |
| Flex | 19 |
| Nstereo | 0.368 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.763 |
| Fsp3 | 4.402 |
| Mce-18 | 0.64 |
| Natural product-likeness | 93.561 |
| Alarm nmr | 0.125 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |