Drug ID:   | NPD6404 |
Drug Name:   | epristeride |
Molecular Formula:   | C25H37NO3 |
Canonical SMILES:   | OC(=O)C1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@@H]1C(=NC(C)(C)C)O)C |
Standard InCHI:   | InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1 |
Standard InCHIKey:   | VAPSMQAHNAZRKC-PQWRYPMOSA-N |
Max Developmental Stage:   | Discontinued |
Max Developmental Stage Source:   | TTD |
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 |
---|---|---|
Intermediate Similarity | 0.828 | NPC164577 |
Intermediate Similarity | 0.8247 | NPC204341 |
Intermediate Similarity | 0.8172 | NPC97913 |
Intermediate Similarity | 0.8085 | NPC472865 |
Intermediate Similarity | 0.8085 | NPC87552 |
Intermediate Similarity | 0.7979 | NPC83569 |
Intermediate Similarity | 0.7979 | NPC69279 |
Intermediate Similarity | 0.7941 | NPC235464 |
Intermediate Similarity | 0.7941 | NPC166745 |
Intermediate Similarity | 0.7917 | NPC186975 |
Intermediate Similarity | 0.79 | NPC477290 |
Intermediate Similarity | 0.7895 | NPC19849 |
Intermediate Similarity | 0.7895 | NPC472864 |
Intermediate Similarity | 0.7872 | NPC3511 |
Intermediate Similarity | 0.7872 | NPC142253 |
Intermediate Similarity | 0.7857 | NPC262043 |
Intermediate Similarity | 0.7835 | NPC236618 |
Intermediate Similarity | 0.7835 | NPC136948 |
Intermediate Similarity | 0.7822 | NPC171395 |
Intermediate Similarity | 0.7812 | NPC29447 |
Intermediate Similarity | 0.7789 | NPC310470 |
Intermediate Similarity | 0.7788 | NPC99411 |
Intermediate Similarity | 0.7766 | NPC38350 |
Intermediate Similarity | 0.7766 | NPC477372 |
Intermediate Similarity | 0.7766 | NPC201912 |
Intermediate Similarity | 0.7755 | NPC72397 |
Intermediate Similarity | 0.7755 | NPC117122 |
Intermediate Similarity | 0.7745 | NPC472941 |
Intermediate Similarity | 0.7745 | NPC456 |
Intermediate Similarity | 0.7742 | NPC196827 |
Intermediate Similarity | 0.7742 | NPC274996 |
Intermediate Similarity | 0.7732 | NPC472869 |
Intermediate Similarity | 0.7723 | NPC469406 |
Intermediate Similarity | 0.7708 | NPC248758 |
Intermediate Similarity | 0.77 | NPC474018 |
Intermediate Similarity | 0.77 | NPC473986 |
Intermediate Similarity | 0.77 | NPC212948 |
Intermediate Similarity | 0.7684 | NPC472239 |
Intermediate Similarity | 0.7684 | NPC260956 |
Intermediate Similarity | 0.7684 | NPC320514 |
Intermediate Similarity | 0.7677 | NPC66344 |
Intermediate Similarity | 0.7629 | NPC8571 |
Intermediate Similarity | 0.7624 | NPC214697 |
Intermediate Similarity | 0.7609 | NPC309399 |
Intermediate Similarity | 0.7604 | NPC49019 |
Intermediate Similarity | 0.7604 | NPC470015 |
Intermediate Similarity | 0.7604 | NPC168188 |
Intermediate Similarity | 0.76 | NPC477288 |
Intermediate Similarity | 0.76 | NPC474964 |
Intermediate Similarity | 0.7596 | NPC197386 |
Intermediate Similarity | 0.7596 | NPC471717 |
Intermediate Similarity | 0.7579 | NPC147066 |
Intermediate Similarity | 0.7576 | NPC472870 |
Intermediate Similarity | 0.7553 | NPC477371 |
Intermediate Similarity | 0.7545 | NPC328052 |
Intermediate Similarity | 0.7526 | NPC165064 |
Intermediate Similarity | 0.7525 | NPC470113 |
Intermediate Similarity | 0.7525 | NPC476064 |
Intermediate Similarity | 0.7524 | NPC287833 |
Intermediate Similarity | 0.75 | NPC102414 |
Intermediate Similarity | 0.75 | NPC214387 |
Intermediate Similarity | 0.75 | NPC310236 |
Intermediate Similarity | 0.75 | NPC476253 |
Intermediate Similarity | 0.75 | NPC84271 |
Intermediate Similarity | 0.75 | NPC296367 |
Intermediate Similarity | 0.75 | NPC476795 |
Intermediate Similarity | 0.75 | NPC77168 |
Intermediate Similarity | 0.75 | NPC472867 |
Intermediate Similarity | 0.7476 | NPC469995 |
Intermediate Similarity | 0.7476 | NPC318282 |
Intermediate Similarity | 0.7476 | NPC476174 |
Intermediate Similarity | 0.7476 | NPC173875 |
Intermediate Similarity | 0.7476 | NPC174948 |
Intermediate Similarity | 0.7475 | NPC476293 |
Intermediate Similarity | 0.7456 | NPC470275 |
Intermediate Similarity | 0.7453 | NPC472924 |
Intermediate Similarity | 0.7449 | NPC269638 |
Intermediate Similarity | 0.7449 | NPC94531 |
Intermediate Similarity | 0.7449 | NPC474083 |
Intermediate Similarity | 0.7449 | NPC123319 |
Intermediate Similarity | 0.7449 | NPC311702 |
Intermediate Similarity | 0.7447 | NPC198240 |
Intermediate Similarity | 0.7447 | NPC169095 |
Intermediate Similarity | 0.7429 | NPC48647 |
Intermediate Similarity | 0.7426 | NPC477147 |
Intermediate Similarity | 0.7426 | NPC472866 |
Intermediate Similarity | 0.7426 | NPC69622 |
Intermediate Similarity | 0.7426 | NPC477149 |
Intermediate Similarity | 0.7423 | NPC3856 |
Intermediate Similarity | 0.7423 | NPC279639 |
Intermediate Similarity | 0.7407 | NPC119329 |
Intermediate Similarity | 0.7404 | NPC247220 |
Intermediate Similarity | 0.7404 | NPC250757 |
Intermediate Similarity | 0.7404 | NPC301534 |
Intermediate Similarity | 0.7404 | NPC155676 |
Intermediate Similarity | 0.7404 | NPC328371 |
Intermediate Similarity | 0.7404 | NPC29152 |
Intermediate Similarity | 0.74 | NPC193843 |
Intermediate Similarity | 0.74 | NPC249889 |
Intermediate Similarity | 0.7396 | NPC278459 |
Intermediate Similarity | 0.7391 | NPC213223 |
Intermediate Similarity | 0.7391 | NPC301065 |
Intermediate Similarity | 0.7383 | NPC152718 |
Intermediate Similarity | 0.7383 | NPC293753 |
Intermediate Similarity | 0.7368 | NPC158846 |
Intermediate Similarity | 0.7358 | NPC51370 |
Intermediate Similarity | 0.7353 | NPC476187 |
Intermediate Similarity | 0.7347 | NPC476038 |
Intermediate Similarity | 0.7347 | NPC178025 |
Intermediate Similarity | 0.7347 | NPC194937 |
Intermediate Similarity | 0.7347 | NPC16287 |
Intermediate Similarity | 0.7347 | NPC473246 |
Intermediate Similarity | 0.7347 | NPC181743 |
Intermediate Similarity | 0.734 | NPC61952 |
Intermediate Similarity | 0.734 | NPC97377 |
Intermediate Similarity | 0.7333 | NPC320306 |
Intermediate Similarity | 0.7333 | NPC141401 |
Intermediate Similarity | 0.7333 | NPC156546 |
Intermediate Similarity | 0.7327 | NPC146554 |
Intermediate Similarity | 0.7327 | NPC262858 |
Intermediate Similarity | 0.7327 | NPC473999 |
Intermediate Similarity | 0.7327 | NPC472240 |
Intermediate Similarity | 0.7327 | NPC309603 |
Intermediate Similarity | 0.732 | NPC469806 |
Intermediate Similarity | 0.732 | NPC133391 |
Intermediate Similarity | 0.732 | NPC469804 |
Intermediate Similarity | 0.732 | NPC469799 |
Intermediate Similarity | 0.732 | NPC469805 |
Intermediate Similarity | 0.7308 | NPC293052 |
Intermediate Similarity | 0.73 | NPC476409 |
Intermediate Similarity | 0.73 | NPC287079 |
Intermediate Similarity | 0.73 | NPC233836 |
Intermediate Similarity | 0.73 | NPC136548 |
Intermediate Similarity | 0.73 | NPC128644 |
Intermediate Similarity | 0.73 | NPC187376 |
Intermediate Similarity | 0.73 | NPC159046 |
Intermediate Similarity | 0.729 | NPC146822 |
Intermediate Similarity | 0.7283 | NPC35656 |
Intermediate Similarity | 0.7282 | NPC472942 |
Intermediate Similarity | 0.7282 | NPC472871 |
Intermediate Similarity | 0.7282 | NPC152897 |
Intermediate Similarity | 0.7282 | NPC69454 |
Intermediate Similarity | 0.7282 | NPC250575 |
Intermediate Similarity | 0.7282 | NPC472930 |
Intermediate Similarity | 0.7282 | NPC474736 |
Intermediate Similarity | 0.7282 | NPC66429 |
Intermediate Similarity | 0.7273 | NPC60350 |
Intermediate Similarity | 0.7273 | NPC474537 |
Intermediate Similarity | 0.7273 | NPC471224 |
Intermediate Similarity | 0.7273 | NPC11711 |
Intermediate Similarity | 0.7273 | NPC283733 |
Intermediate Similarity | 0.7273 | NPC471586 |
Intermediate Similarity | 0.7273 | NPC473038 |
Intermediate Similarity | 0.7264 | NPC186810 |
Intermediate Similarity | 0.7264 | NPC103051 |
Intermediate Similarity | 0.7263 | NPC189485 |
Intermediate Similarity | 0.7263 | NPC179028 |
Intermediate Similarity | 0.7263 | NPC74410 |
Intermediate Similarity | 0.7255 | NPC469400 |
Intermediate Similarity | 0.7255 | NPC48010 |
Intermediate Similarity | 0.7248 | NPC472868 |
Intermediate Similarity | 0.7248 | NPC469958 |
Intermediate Similarity | 0.7245 | NPC215893 |
Intermediate Similarity | 0.7245 | NPC167103 |
Intermediate Similarity | 0.7245 | NPC102197 |
Intermediate Similarity | 0.7245 | NPC472740 |
Intermediate Similarity | 0.7245 | NPC477373 |
Intermediate Similarity | 0.7238 | NPC190713 |
Intermediate Similarity | 0.7234 | NPC899 |
Intermediate Similarity | 0.7228 | NPC24816 |
Intermediate Similarity | 0.7228 | NPC48107 |
Intermediate Similarity | 0.7222 | NPC226509 |
Intermediate Similarity | 0.7222 | NPC204450 |
Intermediate Similarity | 0.7222 | NPC469598 |
Intermediate Similarity | 0.7222 | NPC234892 |
Intermediate Similarity | 0.7222 | NPC195290 |
Intermediate Similarity | 0.7216 | NPC471898 |
Intermediate Similarity | 0.7216 | NPC4166 |
Intermediate Similarity | 0.7216 | NPC142244 |
Intermediate Similarity | 0.7212 | NPC184870 |
Intermediate Similarity | 0.7207 | NPC220155 |
Intermediate Similarity | 0.72 | NPC28252 |
Intermediate Similarity | 0.72 | NPC55309 |
Intermediate Similarity | 0.72 | NPC6247 |
Intermediate Similarity | 0.72 | NPC155011 |
Intermediate Similarity | 0.7196 | NPC476274 |
Intermediate Similarity | 0.7196 | NPC327431 |
Intermediate Similarity | 0.7196 | NPC241221 |
Intermediate Similarity | 0.7184 | NPC475806 |
Intermediate Similarity | 0.7184 | NPC473998 |
Intermediate Similarity | 0.7184 | NPC233116 |
Intermediate Similarity | 0.7184 | NPC45269 |
Intermediate Similarity | 0.7184 | NPC63748 |
Intermediate Similarity | 0.7174 | NPC160817 |
Intermediate Similarity | 0.7172 | NPC477289 |
Intermediate Similarity | 0.7172 | NPC209882 |
Intermediate Similarity | 0.7172 | NPC85774 |
Intermediate Similarity | 0.7172 | NPC214043 |
Intermediate Similarity | 0.717 | NPC253826 |
Intermediate Similarity | 0.717 | NPC202705 |
TTD   | DIB010205 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 399.28 |
ALogP   | 2.298 |
MLogP   | 3.77 |
XLogP   | 6.413 |
HDA   | 4 |
HBD   | 2 |
Rotatable Bonds   | 10 |
TPSA   | 69.89 |
RO5 Violation   | 1 |