| General Information | |
|---|---|
| ZINC ID | ZINC000095603819 |
| Molecular Weight (Da) | 406 |
| SMILES | CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CC#N)CC[C@H]21 |
| Molecular Formula | C27N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.474 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 30 |
| LogP | 5.86 |
| Activity (Ki) in nM | 87.096 |
| Polar Surface Area (PSA) | 53.25 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.611 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 3.85 |
| Xlogp3 | 6.8 |
| Wlogp | 6.44 |
| Mlogp | 4.77 |
| Silicos-it log p | 5.51 |
| Consensus log p | 5.48 |
| Esol log s | -6.65 |
| Esol solubility (mg/ml) | 0.0000899 |
| Esol solubility (mol/l) | 0.00000022 |
| Esol class | Poorly sol |
| Ali log s | -7.73 |
| Ali solubility (mg/ml) | 0.00000763 |
| Ali solubility (mol/l) | 1.88E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.05 |
| Silicos-it solubility (mg/ml) | 0.000364 |
| Silicos-it solubility (mol/l) | 0.00000089 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.95 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 6.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.534 |
| Logd | 5.435 |
| Logp | 7.282 |
| F (20%) | 0.009 |
| F (30%) | 0.04 |
| Mdck | 2.99E-05 |
| Ppb | 0.9728 |
| Vdss | 1.851 |
| Fu | 0.012 |
| Cyp1a2-inh | 0.062 |
| Cyp1a2-sub | 0.635 |
| Cyp2c19-inh | 0.647 |
| Cyp2c19-sub | 0.29 |
| Cl | 3.082 |
| T12 | 0.068 |
| H-ht | 0.821 |
| Dili | 0.051 |
| Roa | 0.127 |
| Fdamdd | 0.907 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.06 |
| Respiratory | 0.945 |
| Bcf | 3.303 |
| Igc50 | 5.154 |
| Lc50 | 6.576 |
| Lc50dm | 6.379 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.715 |
| Nr-aromatase | 0.844 |
| Nr-er | 0.265 |
| Nr-er-lbd | 0.053 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.612 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.819 |
| Sr-mmp | 0.943 |
| Sr-p53 | 0.901 |
| Vol | 439.604 |
| Dense | 0.922 |
| Flex | 0.069 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.615 |
| Synth | 5.151 |
| Fsp3 | 0.741 |
| Mce-18 | 126.596 |
| Natural product-likeness | 1.191 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |