Drug Information
General Information of This Drug
| Drug ID | DRG00194 | |||||
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| Drug Name | 3,5-bis(2-propyn-1-yloxy)-, S-[(2,4,6-trimethoxyphenyl)methyl] benzenecarbothioic acid ester | |||||
| Structure |
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| Formula |
C23H22O6S
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| #Ro5 Violations (Lipinski): 1 | Molecular Weight (mw) | 426.5 | ||||
| Lipid-water partition coefficient (xlogp) | 3.9 | |||||
| Hydrogen Bond Donor Count (hbonddonor) | 0 | |||||
| Hydrogen Bond Acceptor Count (hbondacc) | 7 | |||||
| Rotatable Bond Count (rotbonds) | 11 | |||||
| PubChem CID | ||||||
| Canonical smiles |
COC1=CC(=C(C(=C1)OC)CSC(=O)C2=CC(=CC(=C2)OCC#C)OCC#C)OC
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| InChI |
InChI=1S/C23H22O6S/c1-6-8-28-18-10-16(11-19(12-18)29-9-7-2)23(24)30-15-20-21(26-4)13-17(25-3)14-22(20)27-5/h1-2,10-14H,8-9,15H2,3-5H3
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| InChIKey |
RBBXDZYNAHFJRT-UHFFFAOYSA-N
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| IUPAC Name |
S-[(2,4,6-trimethoxyphenyl)methyl] 3,5-bis(prop-2-ynoxy)benzenecarbothioate
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