| General Information | |
|---|---|
| ZINC ID | ZINC000095578862 |
| Molecular Weight (Da) | 504 |
| SMILES | CN(C)CCn1cc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21 |
| Molecular Formula | C30N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.384 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 36 |
| LogP | 6.05 |
| Activity (Ki) in nM | 1.288 |
| Polar Surface Area (PSA) | 79.64 |
| 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 | 1.013 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.47 |
| Ilogp | 4.24 |
| Xlogp3 | 6.26 |
| Wlogp | 5.66 |
| Mlogp | 4.11 |
| Silicos-it log p | 5.4 |
| Consensus log p | 5.13 |
| Esol log s | -6.71 |
| Esol solubility (mg/ml) | 0.0000988 |
| Esol solubility (mol/l) | 0.00000019 |
| Esol class | Poorly sol |
| Ali log s | -7.72 |
| Ali solubility (mg/ml) | 0.00000961 |
| Ali solubility (mol/l) | 1.91E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.77 |
| Silicos-it solubility (mg/ml) | 0.00000086 |
| Silicos-it solubility (mol/l) | 1.72E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.93 |
| 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 | 5.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.028 |
| Logd | 4.363 |
| Logp | 5.939 |
| F (20%) | 0.48 |
| F (30%) | 0.004 |
| Mdck | 1.21E-05 |
| Ppb | 0.8495 |
| Vdss | 3.227 |
| Fu | 0.1232 |
| Cyp1a2-inh | 0.144 |
| Cyp1a2-sub | 0.886 |
| Cyp2c19-inh | 0.729 |
| Cyp2c19-sub | 0.954 |
| Cl | 4.534 |
| T12 | 0.009 |
| H-ht | 0.205 |
| Dili | 0.851 |
| Roa | 0.092 |
| Fdamdd | 0.952 |
| Skinsen | 0.257 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.896 |
| Bcf | 1.571 |
| Igc50 | 5.02 |
| Lc50 | 5.45 |
| Lc50dm | 6.526 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.014 |
| Nr-aromatase | 0.619 |
| Nr-er | 0.199 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.442 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.148 |
| Sr-mmp | 0.675 |
| Sr-p53 | 0.568 |
| Vol | 530.005 |
| Dense | 0.95 |
| Flex | 0.296 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.452 |
| Synth | 4.454 |
| Fsp3 | 0.467 |
| Mce-18 | 106.182 |
| Natural product-likeness | -0.362 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |