| General Information | |
|---|---|
| ZINC ID | ZINC000071317661 |
| Molecular Weight (Da) | 370 |
| SMILES | O=C(c1ccc(Cl)cc1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21 |
| Molecular Formula | C22Cl1N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.621 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 4.215 |
| Activity (Ki) in nM | 0.141 |
| Polar Surface Area (PSA) | 40.54 |
| 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 | 0.83023017 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.31 |
| Xlogp3 | 4.52 |
| Wlogp | 4.14 |
| Mlogp | 4.11 |
| Silicos-it log p | 4.22 |
| Consensus log p | 4.06 |
| Esol log s | -5.12 |
| Esol solubility (mg/ml) | 0.00278 |
| Esol solubility (mol/l) | 0.00000751 |
| Esol class | Moderately |
| Ali log s | -5.09 |
| Ali solubility (mg/ml) | 0.00299 |
| Ali solubility (mol/l) | 0.00000807 |
| Ali class | Moderately |
| Silicos-it logsw | -6.21 |
| Silicos-it solubility (mg/ml) | 0.000228 |
| Silicos-it solubility (mol/l) | 0.00000061 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.35 |
| 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 | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.255 |
| Logd | 3.891 |
| Logp | 4.381 |
| F (20%) | 0.017 |
| F (30%) | 0.01 |
| Mdck | 1.12E-05 |
| Ppb | 0.9658 |
| Vdss | 1.063 |
| Fu | 0.0155 |
| Cyp1a2-inh | 0.465 |
| Cyp1a2-sub | 0.754 |
| Cyp2c19-inh | 0.902 |
| Cyp2c19-sub | 0.114 |
| Cl | 2.648 |
| T12 | 0.094 |
| H-ht | 0.431 |
| Dili | 0.728 |
| Roa | 0.106 |
| Fdamdd | 0.168 |
| Skinsen | 0.783 |
| Ec | 0.003 |
| Ei | 0.128 |
| Respiratory | 0.508 |
| Bcf | 0.964 |
| Igc50 | 4.597 |
| Lc50 | 4.988 |
| Lc50dm | 4.632 |
| Nr-ar | 0.263 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.181 |
| Nr-aromatase | 0.675 |
| Nr-er | 0.315 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.222 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.785 |
| Sr-p53 | 0.21 |
| Vol | 380.175 |
| Dense | 0.971 |
| Flex | 0.125 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.838 |
| Synth | 3.077 |
| Fsp3 | 0.409 |
| Mce-18 | 78.774 |
| Natural product-likeness | -0.26 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |