| General Information | |
|---|---|
| ZINC ID | ZINC000028955174 |
| Molecular Weight (Da) | 313 |
| SMILES | CCCCCc1cc(O)c2c(c1)CC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
| Molecular Formula | C22O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.599 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 6.891 |
| Activity (Ki) in nM | 13.49 |
| Polar Surface Area (PSA) | 20.23 |
| 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 | 0.935 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.26 |
| Xlogp3 | 6.84 |
| Wlogp | 6.15 |
| Mlogp | 5.27 |
| Silicos-it log p | 6.05 |
| Consensus log p | 5.71 |
| Esol log s | -6.02 |
| Esol solubility (mg/ml) | 0.000301 |
| Esol solubility (mol/l) | 0.00000096 |
| Esol class | Poorly sol |
| Ali log s | -7.07 |
| Ali solubility (mg/ml) | 0.0000264 |
| Ali solubility (mol/l) | 8.44E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.47 |
| Silicos-it solubility (mg/ml) | 0.000106 |
| Silicos-it solubility (mol/l) | 0.00000033 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.35 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.168 |
| Logd | 5.222 |
| Logp | 7.744 |
| F (20%) | 1 |
| F (30%) | 0.999 |
| Mdck | 1.43E-05 |
| Ppb | 0.9897 |
| Vdss | 7.429 |
| Fu | 0.0194 |
| Cyp1a2-inh | 0.215 |
| Cyp1a2-sub | 0.86 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.897 |
| Cl | 4.111 |
| T12 | 0.065 |
| H-ht | 0.414 |
| Dili | 0.299 |
| Roa | 0.629 |
| Fdamdd | 0.97 |
| Skinsen | 0.732 |
| Ec | 0.004 |
| Ei | 0.219 |
| Respiratory | 0.924 |
| Bcf | 2.668 |
| Igc50 | 5.311 |
| Lc50 | 7.055 |
| Lc50dm | 6.95 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.183 |
| Nr-aromatase | 0.641 |
| Nr-er | 0.618 |
| Nr-er-lbd | 0.588 |
| Nr-ppar-gamma | 0.878 |
| Sr-are | 0.442 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.146 |
| Sr-mmp | 0.978 |
| Sr-p53 | 0.139 |
| Vol | 361.643 |
| Dense | 0.863 |
| Flex | 0.25 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.522 |
| Synth | 3.616 |
| Fsp3 | 0.636 |
| Mce-18 | 63.333 |
| Natural product-likeness | 2.049 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |