| General Information | |
|---|---|
| ZINC ID | ZINC000095553112 |
| Molecular Weight (Da) | 455 |
| SMILES | O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC[C@H]2Cc1ccccc1 |
| Molecular Formula | C29N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.929 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 5.204 |
| Activity (Ki) in nM | 3.715 |
| 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 | 0.98420119 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.62 |
| Xlogp3 | 5.62 |
| Wlogp | 4.88 |
| Mlogp | 3.65 |
| Silicos-it log p | 4.82 |
| Consensus log p | 4.52 |
| Esol log s | -6.22 |
| Esol solubility (mg/ml) | 0.000276 |
| Esol solubility (mol/l) | 0.0000006 |
| Esol class | Poorly sol |
| Ali log s | -6.65 |
| Ali solubility (mg/ml) | 0.000102 |
| Ali solubility (mol/l) | 0.00000022 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.7 |
| Silicos-it solubility (mg/ml) | 0.00000903 |
| Silicos-it solubility (mol/l) | 1.99E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.08 |
| 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 | 5.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.009 |
| Logd | 4.401 |
| Logp | 5.301 |
| F (20%) | 0.002 |
| F (30%) | 0.701 |
| Mdck | 3.58E-05 |
| Ppb | 0.9506 |
| Vdss | 0.822 |
| Fu | 0.0209 |
| Cyp1a2-inh | 0.164 |
| Cyp1a2-sub | 0.109 |
| Cyp2c19-inh | 0.846 |
| Cyp2c19-sub | 0.096 |
| Cl | 2.947 |
| T12 | 0.017 |
| H-ht | 0.887 |
| Dili | 0.345 |
| Roa | 0.048 |
| Fdamdd | 0.885 |
| Skinsen | 0.439 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.634 |
| Bcf | 3.075 |
| Igc50 | 5.043 |
| Lc50 | 5.912 |
| Lc50dm | 6.352 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.758 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.303 |
| Nr-er-lbd | 0.002 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.733 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.735 |
| Sr-mmp | 0.646 |
| Sr-p53 | 0.598 |
| Vol | 474.881 |
| Dense | 0.957 |
| Flex | 0.143 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.612 |
| Synth | 4.292 |
| Fsp3 | 0.448 |
| Mce-18 | 128.571 |
| Natural product-likeness | -0.44 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |