| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 9th, 2004 | 27 | Yes |
Popular Name: 3-allyl-2-(butylthio)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one 3-allyl-2-(butylthio)spiro[6H-be…
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 5.79 | 1.46 | -7.72 | 0 | 3 | 0 | 34 | 380.557 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1-2-E | P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 3500 | 0.28 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 3500 | 0.28 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport |
