|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2
|
|
chemicalCompound:standardIn... |
MAASHDQFQDDECQ-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O
|
|
chemicalCompound:molecularF... |
C14H14O4S2
|
|
chemicalCompound:moleculeId |
409286
|
|
chemicalCompound:mwFreebase |
310.389
|
|
chemicalCompound:alogp |
1.171
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
125.2
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
1.711
|
|
chemicalCompound:acdLogD |
1.711
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
310.389
|
|
chemicalCompound:chemblId |
CHEMBL429095
|
|
chemicalCompound:maxPhase |
0
|
|
chemicalCompound:therapeuti... |
0
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
No
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:activity |
activity:2026618,
activity:2378304,
activity:2378310,
activity:2485264,
activity:2485265,
activity:2485288,
activity:2485291,
activity:2485292,
activity:2485293,
activity:2706174,
activity:2706175,
activity:3473415,
activity:3484618,
activity:3484704,
activity:3484790,
activity:3484852,
activity:3484937,
activity:3485723,
activity:3485808,
activity:3635115,
activity:3636610,
activity:3657230,
activity:3657786,
activity:3672010,
activity:3675222,
activity:3675626,
activity:3688131,
activity:3692240,
activity:3695038,
activity:3714212,
activity:3717736,
activity:3772557,
activity:3772905,
activity:3774920,
activity:3775259,
activity:3775792,
activity:3789186,
activity:3798332,
activity:3809604,
activity:3849359,
activity:3857481,
activity:3861753,
activity:3896428,
activity:3897078,
activity:3914138,
activity:3919347,
activity:3928857,
activity:3935401,
activity:3939633,
activity:3940428,
activity:3958201,
activity:3958721,
activity:3986221,
activity:3987124,
activity:4009824,
activity:4013706,
activity:4015534,
activity:4018347,
activity:4019965,
activity:4048794,
activity:4073469,
activity:4087287,
activity:4128630,
activity:4128887,
activity:4132297,
activity:4151863,
activity:4272746
|
