General Information of the Compound
| Compound ID |
CP0476711
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| Compound Name |
(3S)-3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid
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| Structure |
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| Formula |
C21H20O5
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| Molecular Weight |
352.386
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| Canonical SMILES |
CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1
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| InChI |
InChI=1S/C21H20O5/c1-2-5-16(12-21(22)23)15-8-10-17(11-9-15)24-13-18-14-25-19-6-3-4-7-20(19)26-18/h3-4,6-11,16,18H,12-14H2,1H3,(H,22,23)/t16-,18-/m0/s1
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| InChIKey |
XGIXHWDLHVYSEZ-WMZOPIPTSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound