| General Information | |
|---|---|
| ZINC ID | ZINC000103237171 |
| Molecular Weight (Da) | 417 |
| SMILES | COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1 |
| Molecular Formula | C21Cl1F1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.627 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 5.153 |
| Activity (Ki) in nM | 0.575 |
| Polar Surface Area (PSA) | 80.16 |
| 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 | 0.89576017 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.74 |
| Xlogp3 | 4.65 |
| Wlogp | 4.34 |
| Mlogp | 3.37 |
| Silicos-it log p | 4.81 |
| Consensus log p | 4.18 |
| Esol log s | -5.35 |
| Esol solubility (mg/ml) | 0.00186 |
| Esol solubility (mol/l) | 0.00000445 |
| Esol class | Moderately |
| Ali log s | -6.06 |
| Ali solubility (mg/ml) | 0.000363 |
| Ali solubility (mol/l) | 0.00000087 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.35 |
| Silicos-it solubility (mg/ml) | 0.00000185 |
| Silicos-it solubility (mol/l) | 4.43E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| 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 | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.591 |
| Logd | 3.392 |
| Logp | 4.226 |
| F (20%) | 0.004 |
| F (30%) | 0.198 |
| Mdck | 3.56E-05 |
| Ppb | 0.9677 |
| Vdss | 1.364 |
| Fu | 0.0141 |
| Cyp1a2-inh | 0.953 |
| Cyp1a2-sub | 0.683 |
| Cyp2c19-inh | 0.637 |
| Cyp2c19-sub | 0.195 |
| Cl | 6.919 |
| T12 | 0.246 |
| H-ht | 0.969 |
| Dili | 0.77 |
| Roa | 0.213 |
| Fdamdd | 0.947 |
| Skinsen | 0.168 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.511 |
| Bcf | 1.258 |
| Igc50 | 4.108 |
| Lc50 | 3.984 |
| Lc50dm | 5.749 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.506 |
| Nr-aromatase | 0.266 |
| Nr-er | 0.103 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.316 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.212 |
| Sr-p53 | 0.008 |
| Vol | 405.221 |
| Dense | 1.027 |
| Flex | 0.316 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.642 |
| Synth | 2.967 |
| Fsp3 | 0.286 |
| Mce-18 | 20 |
| Natural product-likeness | -0.761 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |