Drug ID:   | NPD4160 |
Drug Name:   | |
Molecular Formula:   | C20H27NO3 |
Canonical SMILES:   | NC[C@@H]1OC(Cc2c1ccc(c2O)O)C12CC3CC(C2)CC(C1)C3 |
Standard InCHI:   | InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18?,20?/m0/s1 |
Standard InCHIKey:   | QLJOSZATCBCBDR-AFGGPKNVSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
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 | 0.8252 | NPC99795 |
Intermediate Similarity | 0.8138 | NPC59239 |
Intermediate Similarity | 0.8069 | NPC78575 |
Intermediate Similarity | 0.8 | NPC329969 |
Intermediate Similarity | 0.7986 | NPC115627 |
Intermediate Similarity | 0.7986 | NPC118522 |
Intermediate Similarity | 0.7986 | NPC169207 |
Intermediate Similarity | 0.7945 | NPC312341 |
Intermediate Similarity | 0.7929 | NPC470414 |
Intermediate Similarity | 0.7877 | NPC326599 |
Intermediate Similarity | 0.7877 | NPC329595 |
Intermediate Similarity | 0.7817 | NPC471794 |
Intermediate Similarity | 0.7793 | NPC471077 |
Intermediate Similarity | 0.7744 | NPC124657 |
Intermediate Similarity | 0.7692 | NPC115144 |
Intermediate Similarity | 0.7692 | NPC277857 |
Intermediate Similarity | 0.7682 | NPC68292 |
Intermediate Similarity | 0.7667 | NPC471942 |
Intermediate Similarity | 0.7662 | NPC186033 |
Intermediate Similarity | 0.7655 | NPC124030 |
Intermediate Similarity | 0.7651 | NPC321086 |
Intermediate Similarity | 0.7651 | NPC303144 |
Intermediate Similarity | 0.7639 | NPC473451 |
Intermediate Similarity | 0.7628 | NPC472457 |
Intermediate Similarity | 0.7628 | NPC90645 |
Intermediate Similarity | 0.7619 | NPC192135 |
Intermediate Similarity | 0.7619 | NPC66341 |
Intermediate Similarity | 0.7619 | NPC477020 |
Intermediate Similarity | 0.7613 | NPC163508 |
Intermediate Similarity | 0.7613 | NPC173203 |
Intermediate Similarity | 0.7606 | NPC260832 |
Intermediate Similarity | 0.7606 | NPC135467 |
Intermediate Similarity | 0.7603 | NPC236347 |
Intermediate Similarity | 0.7603 | NPC323775 |
Intermediate Similarity | 0.76 | NPC227719 |
Intermediate Similarity | 0.7586 | NPC131747 |
Intermediate Similarity | 0.7586 | NPC257682 |
Intermediate Similarity | 0.7586 | NPC146355 |
Intermediate Similarity | 0.7582 | NPC32630 |
Intermediate Similarity | 0.7568 | NPC470747 |
Intermediate Similarity | 0.7566 | NPC234952 |
Intermediate Similarity | 0.7566 | NPC470733 |
Intermediate Similarity | 0.7564 | NPC473108 |
Intermediate Similarity | 0.7564 | NPC15659 |
Intermediate Similarity | 0.7564 | NPC304894 |
Intermediate Similarity | 0.7564 | NPC473845 |
Intermediate Similarity | 0.7551 | NPC186889 |
Intermediate Similarity | 0.755 | NPC311256 |
Intermediate Similarity | 0.7536 | NPC146422 |
Intermediate Similarity | 0.7532 | NPC170103 |
Intermediate Similarity | 0.7532 | NPC70409 |
Intermediate Similarity | 0.7532 | NPC263940 |
Intermediate Similarity | 0.7532 | NPC471032 |
Intermediate Similarity | 0.7532 | NPC82917 |
Intermediate Similarity | 0.7532 | NPC262911 |
Intermediate Similarity | 0.7532 | NPC108811 |
Intermediate Similarity | 0.7532 | NPC202742 |
Intermediate Similarity | 0.7532 | NPC470935 |
Intermediate Similarity | 0.7532 | NPC18185 |
Intermediate Similarity | 0.7532 | NPC58190 |
Intermediate Similarity | 0.7532 | NPC204770 |
Intermediate Similarity | 0.7532 | NPC474991 |
Intermediate Similarity | 0.7532 | NPC294558 |
Intermediate Similarity | 0.7532 | NPC236202 |
Intermediate Similarity | 0.753 | NPC90984 |
Intermediate Similarity | 0.7518 | NPC16030 |
Intermediate Similarity | 0.7517 | NPC140359 |
Intermediate Similarity | 0.7517 | NPC13020 |
Intermediate Similarity | 0.7516 | NPC2295 |
Intermediate Similarity | 0.7516 | NPC477564 |
Intermediate Similarity | 0.7516 | NPC299583 |
Intermediate Similarity | 0.7515 | NPC1229 |
Intermediate Similarity | 0.75 | NPC311293 |
Intermediate Similarity | 0.75 | NPC477562 |
Intermediate Similarity | 0.75 | NPC148366 |
Intermediate Similarity | 0.75 | NPC471064 |
Intermediate Similarity | 0.75 | NPC305847 |
Intermediate Similarity | 0.75 | NPC69712 |
Intermediate Similarity | 0.75 | NPC26240 |
Intermediate Similarity | 0.7484 | NPC265075 |
Intermediate Similarity | 0.7484 | NPC178054 |
Intermediate Similarity | 0.7484 | NPC227516 |
Intermediate Similarity | 0.7484 | NPC35216 |
Intermediate Similarity | 0.7484 | NPC473876 |
Intermediate Similarity | 0.7484 | NPC20757 |
Intermediate Similarity | 0.7483 | NPC474453 |
Intermediate Similarity | 0.7469 | NPC150670 |
Intermediate Similarity | 0.7468 | NPC184613 |
Intermediate Similarity | 0.7468 | NPC84786 |
Intermediate Similarity | 0.7468 | NPC474640 |
Intermediate Similarity | 0.7468 | NPC182249 |
Intermediate Similarity | 0.7468 | NPC96576 |
Intermediate Similarity | 0.7468 | NPC475757 |
Intermediate Similarity | 0.7467 | NPC149379 |
Intermediate Similarity | 0.7465 | NPC469609 |
Intermediate Similarity | 0.7457 | NPC302449 |
Intermediate Similarity | 0.7455 | NPC60186 |
Intermediate Similarity | 0.7453 | NPC2745 |
Intermediate Similarity | 0.7442 | NPC99179 |
Intermediate Similarity | 0.7438 | NPC211561 |
Intermediate Similarity | 0.7434 | NPC193026 |
Intermediate Similarity | 0.7434 | NPC49603 |
Intermediate Similarity | 0.7434 | NPC187616 |
Intermediate Similarity | 0.7434 | NPC478085 |
Intermediate Similarity | 0.7432 | NPC476536 |
Intermediate Similarity | 0.7425 | NPC476573 |
Intermediate Similarity | 0.7425 | NPC35627 |
Intermediate Similarity | 0.7425 | NPC81247 |
Intermediate Similarity | 0.7419 | NPC271494 |
Intermediate Similarity | 0.7419 | NPC473591 |
Intermediate Similarity | 0.7419 | NPC155192 |
Intermediate Similarity | 0.7419 | NPC164743 |
Intermediate Similarity | 0.7413 | NPC469644 |
Intermediate Similarity | 0.741 | NPC124433 |
Intermediate Similarity | 0.741 | NPC293871 |
Intermediate Similarity | 0.7407 | NPC325860 |
Intermediate Similarity | 0.7407 | NPC157783 |
Intermediate Similarity | 0.7405 | NPC272619 |
Intermediate Similarity | 0.7405 | NPC286245 |
Intermediate Similarity | 0.7403 | NPC211468 |
Intermediate Similarity | 0.7403 | NPC219233 |
Intermediate Similarity | 0.7403 | NPC170170 |
Intermediate Similarity | 0.74 | NPC143483 |
Intermediate Similarity | 0.7397 | NPC318777 |
Intermediate Similarity | 0.7391 | NPC158784 |
Intermediate Similarity | 0.7391 | NPC183380 |
Intermediate Similarity | 0.7391 | NPC195561 |
Intermediate Similarity | 0.7391 | NPC76213 |
Intermediate Similarity | 0.7391 | NPC477612 |
Intermediate Similarity | 0.7391 | NPC277669 |
Intermediate Similarity | 0.7389 | NPC469630 |
Intermediate Similarity | 0.7389 | NPC235557 |
Intermediate Similarity | 0.7386 | NPC313081 |
Intermediate Similarity | 0.7386 | NPC473413 |
Intermediate Similarity | 0.7383 | NPC45774 |
Intermediate Similarity | 0.7383 | NPC128208 |
Intermediate Similarity | 0.7383 | NPC307050 |
Intermediate Similarity | 0.7383 | NPC129570 |
Intermediate Similarity | 0.7383 | NPC245826 |
Intermediate Similarity | 0.7383 | NPC201069 |
Intermediate Similarity | 0.7383 | NPC11258 |
Intermediate Similarity | 0.7383 | NPC474178 |
Intermediate Similarity | 0.7383 | NPC277458 |
Intermediate Similarity | 0.7383 | NPC252307 |
Intermediate Similarity | 0.7383 | NPC21867 |
Intermediate Similarity | 0.7383 | NPC184733 |
Intermediate Similarity | 0.7383 | NPC282703 |
Intermediate Similarity | 0.7381 | NPC474931 |
Intermediate Similarity | 0.7381 | NPC306555 |
Intermediate Similarity | 0.7381 | NPC205421 |
Intermediate Similarity | 0.7381 | NPC81218 |
Intermediate Similarity | 0.7381 | NPC12053 |
Intermediate Similarity | 0.7381 | NPC145832 |
Intermediate Similarity | 0.7381 | NPC158376 |
Intermediate Similarity | 0.7381 | NPC117188 |
Intermediate Similarity | 0.7379 | NPC474115 |
Intermediate Similarity | 0.7375 | NPC329836 |
Intermediate Similarity | 0.7375 | NPC127046 |
Intermediate Similarity | 0.7372 | NPC473612 |
Intermediate Similarity | 0.7368 | NPC11060 |
Intermediate Similarity | 0.7368 | NPC211352 |
Intermediate Similarity | 0.7365 | NPC100414 |
Intermediate Similarity | 0.7365 | NPC325294 |
Intermediate Similarity | 0.7365 | NPC43000 |
Intermediate Similarity | 0.7365 | NPC470724 |
Intermediate Similarity | 0.7365 | NPC321822 |
Intermediate Similarity | 0.7362 | NPC475227 |
Intermediate Similarity | 0.7362 | NPC200645 |
Intermediate Similarity | 0.7362 | NPC106669 |
Intermediate Similarity | 0.7358 | NPC233980 |
Intermediate Similarity | 0.7355 | NPC70682 |
Intermediate Similarity | 0.7355 | NPC230124 |
Intermediate Similarity | 0.7355 | NPC323123 |
Intermediate Similarity | 0.7355 | NPC6300 |
Intermediate Similarity | 0.7355 | NPC114171 |
Intermediate Similarity | 0.7355 | NPC260741 |
Intermediate Similarity | 0.7351 | NPC153019 |
Intermediate Similarity | 0.7351 | NPC473047 |
Intermediate Similarity | 0.7346 | NPC302915 |
Intermediate Similarity | 0.7346 | NPC275027 |
Intermediate Similarity | 0.7343 | NPC471671 |
Intermediate Similarity | 0.7342 | NPC238216 |
Intermediate Similarity | 0.7342 | NPC50250 |
Intermediate Similarity | 0.7342 | NPC253015 |
Intermediate Similarity | 0.7342 | NPC28440 |
Intermediate Similarity | 0.7342 | NPC26045 |
Intermediate Similarity | 0.7342 | NPC185388 |
Intermediate Similarity | 0.7342 | NPC171932 |
Intermediate Similarity | 0.7342 | NPC84684 |
Intermediate Similarity | 0.7342 | NPC208994 |
Intermediate Similarity | 0.7342 | NPC471065 |
Intermediate Similarity | 0.7341 | NPC474507 |
Intermediate Similarity | 0.7338 | NPC10737 |
Intermediate Similarity | 0.7338 | NPC248727 |
Intermediate Similarity | 0.7338 | NPC270456 |
Intermediate Similarity | 0.7338 | NPC202846 |
Intermediate Similarity | 0.7338 | NPC265433 |
Intermediate Similarity | 0.7338 | NPC143139 |
Intermediate Similarity | 0.7338 | NPC263367 |
Intermediate Similarity | 0.7338 | NPC54743 |
Molecular Weight   | 329.20 |
ALogP   | -1.9887 |
MLogP   | 3.22 |
XLogP   | 3.617 |
HDA   | 2 |
HBD   | 3 |
Rotatable Bonds   | 5 |
TPSA   | 75.71 |
RO5 Violation   | 0 |