Drug ID:   | NPD5736 |
Drug Name:   | Estradiol Valerate |
Molecular Formula:   | C23H32O3 |
Canonical SMILES:   | CCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O |
Standard InCHI:   | InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1 |
Standard InCHIKey:   | RSEPBGGWRJCQGY-RBRWEJTLSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL; IUPHAR/BPS |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
High Similarity | 0.9008 | NPC48342 |
High Similarity | 0.9008 | NPC164649 |
High Similarity | 0.8934 | NPC42657 |
High Similarity | 0.8898 | NPC30491 |
High Similarity | 0.8898 | NPC262936 |
High Similarity | 0.8862 | NPC190501 |
High Similarity | 0.8862 | NPC318552 |
High Similarity | 0.8819 | NPC269598 |
High Similarity | 0.88 | NPC478058 |
High Similarity | 0.879 | NPC328504 |
High Similarity | 0.876 | NPC288290 |
High Similarity | 0.872 | NPC142198 |
High Similarity | 0.872 | NPC77569 |
High Similarity | 0.8651 | NPC121168 |
High Similarity | 0.8629 | NPC79933 |
High Similarity | 0.8629 | NPC473974 |
High Similarity | 0.8629 | NPC31296 |
High Similarity | 0.8629 | NPC258366 |
High Similarity | 0.8594 | NPC137416 |
High Similarity | 0.8593 | NPC234548 |
High Similarity | 0.8593 | NPC248287 |
High Similarity | 0.8583 | NPC322753 |
High Similarity | 0.8571 | NPC162935 |
High Similarity | 0.8571 | NPC249340 |
High Similarity | 0.856 | NPC68339 |
High Similarity | 0.8537 | NPC137496 |
High Similarity | 0.8537 | NPC154511 |
High Similarity | 0.8537 | NPC257540 |
High Similarity | 0.8537 | NPC247858 |
High Similarity | 0.8537 | NPC474358 |
High Similarity | 0.8537 | NPC474387 |
High Similarity | 0.8516 | NPC265413 |
High Similarity | 0.8516 | NPC10154 |
High Similarity | 0.8504 | NPC321402 |
Intermediate Similarity | 0.8492 | NPC241001 |
Intermediate Similarity | 0.8433 | NPC11266 |
Intermediate Similarity | 0.8425 | NPC253627 |
Intermediate Similarity | 0.8413 | NPC99734 |
Intermediate Similarity | 0.8413 | NPC478121 |
Intermediate Similarity | 0.8372 | NPC181334 |
Intermediate Similarity | 0.8372 | NPC15127 |
Intermediate Similarity | 0.837 | NPC472804 |
Intermediate Similarity | 0.837 | NPC477874 |
Intermediate Similarity | 0.837 | NPC173569 |
Intermediate Similarity | 0.8359 | NPC11250 |
Intermediate Similarity | 0.8358 | NPC49742 |
Intermediate Similarity | 0.8333 | NPC86257 |
Intermediate Similarity | 0.8333 | NPC131684 |
Intermediate Similarity | 0.8309 | NPC249817 |
Intermediate Similarity | 0.8309 | NPC476699 |
Intermediate Similarity | 0.8308 | NPC87985 |
Intermediate Similarity | 0.8306 | NPC147179 |
Intermediate Similarity | 0.8298 | NPC66894 |
Intermediate Similarity | 0.8298 | NPC8102 |
Intermediate Similarity | 0.8295 | NPC198014 |
Intermediate Similarity | 0.8295 | NPC471187 |
Intermediate Similarity | 0.8286 | NPC477207 |
Intermediate Similarity | 0.8281 | NPC475166 |
Intermediate Similarity | 0.8268 | NPC135467 |
Intermediate Similarity | 0.8268 | NPC260832 |
Intermediate Similarity | 0.8252 | NPC477206 |
Intermediate Similarity | 0.8248 | NPC471152 |
Intermediate Similarity | 0.8248 | NPC475482 |
Intermediate Similarity | 0.8248 | NPC198621 |
Intermediate Similarity | 0.8248 | NPC22676 |
Intermediate Similarity | 0.8248 | NPC216940 |
Intermediate Similarity | 0.824 | NPC308311 |
Intermediate Similarity | 0.824 | NPC38893 |
Intermediate Similarity | 0.824 | NPC477137 |
Intermediate Similarity | 0.824 | NPC219112 |
Intermediate Similarity | 0.824 | NPC308828 |
Intermediate Similarity | 0.8235 | NPC279463 |
Intermediate Similarity | 0.8231 | NPC474532 |
Intermediate Similarity | 0.8226 | NPC268160 |
Intermediate Similarity | 0.8222 | NPC18982 |
Intermediate Similarity | 0.8222 | NPC475346 |
Intermediate Similarity | 0.8222 | NPC475457 |
Intermediate Similarity | 0.8222 | NPC475627 |
Intermediate Similarity | 0.8203 | NPC21216 |
Intermediate Similarity | 0.8203 | NPC259703 |
Intermediate Similarity | 0.8203 | NPC32322 |
Intermediate Similarity | 0.8201 | NPC473612 |
Intermediate Similarity | 0.8195 | NPC30174 |
Intermediate Similarity | 0.8182 | NPC11554 |
Intermediate Similarity | 0.8175 | NPC477136 |
Intermediate Similarity | 0.8175 | NPC325295 |
Intermediate Similarity | 0.8175 | NPC76308 |
Intermediate Similarity | 0.8168 | NPC137750 |
Intermediate Similarity | 0.8162 | NPC194970 |
Intermediate Similarity | 0.816 | NPC192948 |
Intermediate Similarity | 0.816 | NPC35797 |
Intermediate Similarity | 0.8143 | NPC272907 |
Intermediate Similarity | 0.8143 | NPC35212 |
Intermediate Similarity | 0.8143 | NPC2681 |
Intermediate Similarity | 0.8116 | NPC477592 |
Intermediate Similarity | 0.811 | NPC471671 |
Intermediate Similarity | 0.811 | NPC328694 |
Intermediate Similarity | 0.811 | NPC469609 |
Intermediate Similarity | 0.8108 | NPC10945 |
Intermediate Similarity | 0.8106 | NPC471930 |
Intermediate Similarity | 0.8106 | NPC471935 |
Intermediate Similarity | 0.8106 | NPC471929 |
Intermediate Similarity | 0.8095 | NPC92 |
Intermediate Similarity | 0.8095 | NPC469663 |
Intermediate Similarity | 0.8088 | NPC476282 |
Intermediate Similarity | 0.8085 | NPC310621 |
Intermediate Similarity | 0.8085 | NPC252133 |
Intermediate Similarity | 0.8085 | NPC477873 |
Intermediate Similarity | 0.8085 | NPC469447 |
Intermediate Similarity | 0.8077 | NPC176208 |
Intermediate Similarity | 0.8071 | NPC3218 |
Intermediate Similarity | 0.8071 | NPC172311 |
Intermediate Similarity | 0.8071 | NPC304110 |
Intermediate Similarity | 0.8071 | NPC27518 |
Intermediate Similarity | 0.8071 | NPC472801 |
Intermediate Similarity | 0.8065 | NPC228425 |
Intermediate Similarity | 0.8062 | NPC164852 |
Intermediate Similarity | 0.8058 | NPC477593 |
Intermediate Similarity | 0.8058 | NPC139243 |
Intermediate Similarity | 0.8058 | NPC116742 |
Intermediate Similarity | 0.8049 | NPC141782 |
Intermediate Similarity | 0.8047 | NPC469644 |
Intermediate Similarity | 0.8033 | NPC31274 |
Intermediate Similarity | 0.8031 | NPC471926 |
Intermediate Similarity | 0.8031 | NPC304510 |
Intermediate Similarity | 0.8031 | NPC172219 |
Intermediate Similarity | 0.8029 | NPC477594 |
Intermediate Similarity | 0.8016 | NPC469719 |
Intermediate Similarity | 0.8015 | NPC165612 |
Intermediate Similarity | 0.8015 | NPC321502 |
Intermediate Similarity | 0.8014 | NPC477595 |
Intermediate Similarity | 0.8 | NPC249425 |
Intermediate Similarity | 0.8 | NPC279442 |
Intermediate Similarity | 0.8 | NPC470616 |
Intermediate Similarity | 0.8 | NPC470617 |
Intermediate Similarity | 0.8 | NPC154696 |
Intermediate Similarity | 0.7986 | NPC477208 |
Intermediate Similarity | 0.7984 | NPC176279 |
Intermediate Similarity | 0.7984 | NPC260323 |
Intermediate Similarity | 0.7972 | NPC19862 |
Intermediate Similarity | 0.7972 | NPC235195 |
Intermediate Similarity | 0.7972 | NPC53520 |
Intermediate Similarity | 0.7972 | NPC280717 |
Intermediate Similarity | 0.7972 | NPC271607 |
Intermediate Similarity | 0.7971 | NPC477596 |
Intermediate Similarity | 0.7971 | NPC252343 |
Intermediate Similarity | 0.797 | NPC71610 |
Intermediate Similarity | 0.7958 | NPC477209 |
Intermediate Similarity | 0.7958 | NPC235557 |
Intermediate Similarity | 0.7953 | NPC471925 |
Intermediate Similarity | 0.7953 | NPC471668 |
Intermediate Similarity | 0.7953 | NPC105141 |
Intermediate Similarity | 0.7953 | NPC242764 |
Intermediate Similarity | 0.7953 | NPC471928 |
Intermediate Similarity | 0.7953 | NPC471924 |
Intermediate Similarity | 0.7943 | NPC29599 |
Intermediate Similarity | 0.7941 | NPC476847 |
Intermediate Similarity | 0.7941 | NPC258073 |
Intermediate Similarity | 0.7941 | NPC243305 |
Intermediate Similarity | 0.7939 | NPC273336 |
Intermediate Similarity | 0.7939 | NPC182333 |
Intermediate Similarity | 0.7937 | NPC195922 |
Intermediate Similarity | 0.7929 | NPC182249 |
Intermediate Similarity | 0.792 | NPC250323 |
Intermediate Similarity | 0.791 | NPC108164 |
Intermediate Similarity | 0.7905 | NPC205392 |
Intermediate Similarity | 0.7905 | NPC105942 |
Intermediate Similarity | 0.7903 | NPC63345 |
Intermediate Similarity | 0.7903 | NPC13482 |
Intermediate Similarity | 0.7902 | NPC25491 |
Intermediate Similarity | 0.7902 | NPC26045 |
Intermediate Similarity | 0.7902 | NPC96447 |
Intermediate Similarity | 0.7899 | NPC471913 |
Intermediate Similarity | 0.7895 | NPC124030 |
Intermediate Similarity | 0.7891 | NPC610 |
Intermediate Similarity | 0.7891 | NPC200988 |
Intermediate Similarity | 0.7891 | NPC175799 |
Intermediate Similarity | 0.7891 | NPC145023 |
Intermediate Similarity | 0.7891 | NPC45794 |
Intermediate Similarity | 0.7879 | NPC77691 |
Intermediate Similarity | 0.7872 | NPC271494 |
Intermediate Similarity | 0.7872 | NPC155192 |
Intermediate Similarity | 0.7872 | NPC473591 |
Intermediate Similarity | 0.7862 | NPC472936 |
Intermediate Similarity | 0.7862 | NPC472938 |
Intermediate Similarity | 0.7862 | NPC472937 |
Intermediate Similarity | 0.7857 | NPC190212 |
Intermediate Similarity | 0.7852 | NPC176590 |
Intermediate Similarity | 0.7852 | NPC229894 |
Intermediate Similarity | 0.7847 | NPC126707 |
Intermediate Similarity | 0.7846 | NPC183339 |
Intermediate Similarity | 0.7846 | NPC133389 |
Intermediate Similarity | 0.7846 | NPC234337 |
Intermediate Similarity | 0.7842 | NPC43353 |
Intermediate Similarity | 0.784 | NPC95716 |
Intermediate Similarity | 0.784 | NPC77772 |
Intermediate Similarity | 0.784 | NPC139946 |
Intermediate Similarity | 0.7836 | NPC325294 |
Intermediate Similarity | 0.7836 | NPC100414 |
Intermediate Similarity | 0.7836 | NPC43000 |
TTD   | |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | 7655 |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 356.24 |
ALogP   | -0.5906 |
MLogP   | 3.66 |
XLogP   | 6.777 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 8 |
TPSA   | 46.53 |
RO5 Violation   | 1 |