| General Information | |
|---|---|
| ZINC ID | ZINC000095572942 |
| Molecular Weight (Da) | 505 |
| SMILES | CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1cn(CCCCO)c2cc(Sc3ccccc3)ccc2c1=O |
| Molecular Formula | C30N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.166 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 36 |
| LogP | 6.015 |
| Activity (Ki) in nM | 2.512 |
| Polar Surface Area (PSA) | 96.63 |
| 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 | 1.016 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.47 |
| Ilogp | 4.19 |
| Xlogp3 | 6.25 |
| Wlogp | 5.87 |
| Mlogp | 4.11 |
| Silicos-it log p | 6.01 |
| Consensus log p | 5.29 |
| Esol log s | -6.64 |
| Esol solubility (mg/ml) | 0.000115 |
| Esol solubility (mol/l) | 0.00000022 |
| Esol class | Poorly sol |
| Ali log s | -8.07 |
| Ali solubility (mg/ml) | 0.00000433 |
| Ali solubility (mol/l) | 8.59E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.89 |
| Silicos-it solubility (mg/ml) | 0.00000065 |
| Silicos-it solubility (mol/l) | 1.29E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.94 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 4 |
| 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 | 3 |
| Synthetic accessibility | 5.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.276 |
| Logd | 4.171 |
| Logp | 5.887 |
| F (20%) | 0.864 |
| F (30%) | 0.045 |
| Mdck | 1.57E-05 |
| Ppb | 0.932 |
| Vdss | 0.756 |
| Fu | 0.054 |
| Cyp1a2-inh | 0.164 |
| Cyp1a2-sub | 0.391 |
| Cyp2c19-inh | 0.82 |
| Cyp2c19-sub | 0.108 |
| Cl | 3.236 |
| T12 | 0.02 |
| H-ht | 0.369 |
| Dili | 0.767 |
| Roa | 0.016 |
| Fdamdd | 0.966 |
| Skinsen | 0.431 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.886 |
| Bcf | 1.411 |
| Igc50 | 5.104 |
| Lc50 | 5.065 |
| Lc50dm | 6.259 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.043 |
| Nr-aromatase | 0.929 |
| Nr-er | 0.344 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.603 |
| Sr-are | 0.709 |
| Sr-atad5 | 0.038 |
| Sr-hse | 0.83 |
| Sr-mmp | 0.891 |
| Sr-p53 | 0.774 |
| Vol | 527.799 |
| Dense | 0.955 |
| Flex | 0.333 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.377 |
| Synth | 4.439 |
| Fsp3 | 0.467 |
| Mce-18 | 102.864 |
| Natural product-likeness | -0.121 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |