| General Information | |
|---|---|
| ZINC ID | BMS-202 |
| Molecular Weight (Da) | 419 |
| SMILES | COc1nc(OCc2cccc(c2C)c2ccccc2)ccc1CNCCNC(=O)C |
| Molecular Formula | C25H29N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.11 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 31 |
| LogP | 3.57 |
| Activity (Ki) in nM | 131.826 |
| Polar Surface Area (PSA) | 72.48 |
| 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 | 0.89055562 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.83 |
| Xlogp3 | 3.63 |
| Wlogp | 3.57 |
| Mlogp | 2.62 |
| Silicos-it log p | 5.05 |
| Consensus log p | 3.74 |
| Esol log s | -4.43 |
| Esol solubility (mg/ml) | 1.55E-02 |
| Esol solubility (mol/l) | 3.70E-05 |
| Esol class | Moderately |
| Ali log s | -4.84 |
| Ali solubility (mg/ml) | 6.06E-03 |
| Ali solubility (mol/l) | 1.45E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -9.28 |
| Silicos-it solubility (mg/ml) | 2.22E-07 |
| Silicos-it solubility (mol/l) | 5.28E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.387 |
| Logd | 3.371 |
| Logp | 3.727 |
| F (20%) | 0.011 |
| F (30%) | 0.214 |
| Mdck | 3.19E-05 |
| Ppb | 92.33% |
| Vdss | 1.873 |
| Fu | 3.51% |
| Cyp1a2-inh | 0.868 |
| Cyp1a2-sub | 0.279 |
| Cyp2c19-inh | 0.696 |
| Cyp2c19-sub | 0.619 |
| Cl | 7.407 |
| T12 | 0.229 |
| H-ht | 0.919 |
| Dili | 0.911 |
| Roa | 0.5 |
| Fdamdd | 0.269 |
| Skinsen | 0.1 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.55 |
| Bcf | 0.879 |
| Igc50 | 3.913 |
| Lc50 | 6.554 |
| Lc50dm | 4.813 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.657 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.308 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.286 |
| Sr-atad5 | 0.03 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.15 |
| Sr-p53 | 0.06 |
| Vol | 448.283 |
| Dense | 0.935 |
| Flex | 0.579 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.488 |
| Synth | 2.372 |
| Fsp3 | 0.28 |
| Mce-18 | 17 |
| Natural product-likeness | -1.005 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |