|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:synonym |
synonym:215519_Aminophyllin_TRADE_NAME,
synonym:215519_Aminophylline_BAN,
synonym:215519_Aminophylline_FDA_ALTERNATIVE_NAME,
synonym:215519_Aminophylline_INN,
synonym:215519_Aminophylline_JAN,
synonym:215519_Aminophylline_TRADE_NAME,
synonym:215519_Aminophylline_USAN,
synonym:215519_Aminophylline_USP,
synonym:215519_Ammophyllin_TRADE_NAME,
synonym:215519_Peterphyllin_TRADE_NAME,
synonym:215519_Phyllocontin_TRADE_NAME,
synonym:215519_Somophyllin-df_TRADE_NAME,
synonym:215519_Somophyllin_TRADE_NAME,
synonym:215519_Theophyllamine_OTHER,
synonym:215519_Theophylline Ethylenediamine_OTHER,
synonym:215519_Truphylline_TRADE_NAME
|
|
chemicalCompound:standardIn... |
InChI=1S/C7H8N4O2.C2H8N2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h3H,1-2H3,(H,8,9);1-4H2
|
|
chemicalCompound:standardIn... |
LHRHXWBJUQKYEL-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN1C(=O)N(C)c2[nH]cnc2C1=O.NCCN
|
|
chemicalCompound:molecularF... |
C7 H8 N4 O2 . C2 H8 N2
|
|
chemicalCompound:moleculeId |
215519
|
|
chemicalCompound:mwFreebase |
180.164
|
|
chemicalCompound:alogp |
-0.306
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
69.3
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
8.6
|
|
chemicalCompound:acdLogP |
-0.021
|
|
chemicalCompound:acdLogD |
-0.047
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
240.262
|
|
chemicalCompound:acdMostBpk... |
1.841
|
|
chemicalCompound:chemblId |
CHEMBL1210
|
|
chemicalCompound:maxPhase |
4
|
|
chemicalCompound:therapeuti... |
1
|
|
chemicalCompound:dosedIngre... |
Yes
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
Yes
|
|
chemicalCompound:parenteral |
Yes
|
|
chemicalCompound:topical |
Yes
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
Yes
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:prefName |
AMINOPHYLLINE
|
|
chemicalCompound:activity |
activity:93897,
activity:93898,
activity:93899,
activity:93900,
activity:93901,
activity:93902,
activity:93903,
activity:93904,
activity:93905,
activity:93906,
activity:93907,
activity:93908,
activity:93909,
activity:93910,
activity:181764,
activity:181765,
activity:181766,
activity:181767,
activity:191203,
activity:191204,
activity:207405,
activity:207406,
activity:207407,
activity:207408,
activity:207409,
activity:207410,
activity:207411,
activity:207412,
activity:207413,
activity:207414,
activity:207415,
activity:209502,
activity:319601,
activity:319602,
activity:343753,
activity:846506,
activity:1051587,
activity:1051588,
activity:1051589,
activity:1051590,
activity:1051591,
activity:1104069,
activity:1104070,
activity:1104071,
activity:1104072,
activity:1104073,
activity:1249683,
activity:2325243
|
