Drug ID:   | NPD4787 |
Drug Name:   | He3235 |
Molecular Formula:   | C21H32O2 |
Canonical SMILES:   | C#C[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCC(C2)O |
Standard InCHI:   | InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14-18,22-23H,5-13H2,2-3H3/t14?,15?,16?,17?,18?,19-,20-,21-/m0/s1 |
Standard InCHIKey:   | CKAXZOYFIHQCBN-UQOAMHMYSA-N |
Max Developmental Stage:   | Phase 1 |
Max Developmental Stage Source:   | ChEMBL |
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 | 0.9077 | NPC281540 |
High Similarity | 0.9077 | NPC159654 |
High Similarity | 0.9077 | NPC118937 |
High Similarity | 0.9077 | NPC167995 |
High Similarity | 0.8923 | NPC114891 |
High Similarity | 0.8806 | NPC44122 |
High Similarity | 0.8769 | NPC148174 |
High Similarity | 0.8769 | NPC71460 |
High Similarity | 0.8769 | NPC218585 |
High Similarity | 0.8696 | NPC477820 |
High Similarity | 0.8676 | NPC48079 |
High Similarity | 0.8676 | NPC63190 |
High Similarity | 0.8657 | NPC475943 |
High Similarity | 0.8657 | NPC190827 |
High Similarity | 0.8657 | NPC243469 |
High Similarity | 0.8592 | NPC153719 |
High Similarity | 0.8571 | NPC251201 |
High Similarity | 0.8571 | NPC63588 |
High Similarity | 0.8571 | NPC232925 |
High Similarity | 0.8551 | NPC472741 |
High Similarity | 0.8529 | NPC142712 |
High Similarity | 0.8507 | NPC69149 |
Intermediate Similarity | 0.8472 | NPC477508 |
Intermediate Similarity | 0.8472 | NPC304499 |
Intermediate Similarity | 0.8429 | NPC107919 |
Intermediate Similarity | 0.8429 | NPC66407 |
Intermediate Similarity | 0.8429 | NPC299948 |
Intermediate Similarity | 0.8429 | NPC254037 |
Intermediate Similarity | 0.8429 | NPC129829 |
Intermediate Similarity | 0.8429 | NPC241085 |
Intermediate Similarity | 0.8429 | NPC470830 |
Intermediate Similarity | 0.8406 | NPC473230 |
Intermediate Similarity | 0.8406 | NPC475884 |
Intermediate Similarity | 0.8382 | NPC41577 |
Intermediate Similarity | 0.8382 | NPC473276 |
Intermediate Similarity | 0.8382 | NPC474380 |
Intermediate Similarity | 0.8356 | NPC317242 |
Intermediate Similarity | 0.8333 | NPC470610 |
Intermediate Similarity | 0.831 | NPC231945 |
Intermediate Similarity | 0.831 | NPC192192 |
Intermediate Similarity | 0.831 | NPC282454 |
Intermediate Similarity | 0.8308 | NPC476735 |
Intermediate Similarity | 0.8286 | NPC474756 |
Intermediate Similarity | 0.8243 | NPC163597 |
Intermediate Similarity | 0.8243 | NPC470145 |
Intermediate Similarity | 0.8219 | NPC48795 |
Intermediate Similarity | 0.8194 | NPC252182 |
Intermediate Similarity | 0.8194 | NPC1340 |
Intermediate Similarity | 0.8194 | NPC195530 |
Intermediate Similarity | 0.8194 | NPC157422 |
Intermediate Similarity | 0.8194 | NPC470071 |
Intermediate Similarity | 0.8194 | NPC127094 |
Intermediate Similarity | 0.8194 | NPC473279 |
Intermediate Similarity | 0.8194 | NPC100586 |
Intermediate Similarity | 0.8194 | NPC109457 |
Intermediate Similarity | 0.8194 | NPC187471 |
Intermediate Similarity | 0.8133 | NPC185915 |
Intermediate Similarity | 0.8133 | NPC192046 |
Intermediate Similarity | 0.8133 | NPC128951 |
Intermediate Similarity | 0.8133 | NPC477227 |
Intermediate Similarity | 0.8133 | NPC302578 |
Intermediate Similarity | 0.8133 | NPC476233 |
Intermediate Similarity | 0.8133 | NPC105208 |
Intermediate Similarity | 0.8088 | NPC249078 |
Intermediate Similarity | 0.8088 | NPC236099 |
Intermediate Similarity | 0.8088 | NPC209686 |
Intermediate Similarity | 0.8082 | NPC473238 |
Intermediate Similarity | 0.8082 | NPC472341 |
Intermediate Similarity | 0.8026 | NPC42853 |
Intermediate Similarity | 0.8026 | NPC67657 |
Intermediate Similarity | 0.8026 | NPC18857 |
Intermediate Similarity | 0.7973 | NPC10476 |
Intermediate Similarity | 0.7973 | NPC228994 |
Intermediate Similarity | 0.7973 | NPC192501 |
Intermediate Similarity | 0.7945 | NPC131506 |
Intermediate Similarity | 0.7945 | NPC156277 |
Intermediate Similarity | 0.7945 | NPC58057 |
Intermediate Similarity | 0.7945 | NPC320549 |
Intermediate Similarity | 0.7945 | NPC151018 |
Intermediate Similarity | 0.7945 | NPC157777 |
Intermediate Similarity | 0.7945 | NPC478103 |
Intermediate Similarity | 0.7922 | NPC287452 |
Intermediate Similarity | 0.7922 | NPC49627 |
Intermediate Similarity | 0.7922 | NPC49599 |
Intermediate Similarity | 0.7879 | NPC135438 |
Intermediate Similarity | 0.7867 | NPC91387 |
Intermediate Similarity | 0.7867 | NPC196136 |
Intermediate Similarity | 0.7867 | NPC270306 |
Intermediate Similarity | 0.7867 | NPC158208 |
Intermediate Similarity | 0.7867 | NPC243027 |
Intermediate Similarity | 0.7867 | NPC231680 |
Intermediate Similarity | 0.7867 | NPC3403 |
Intermediate Similarity | 0.7857 | NPC260116 |
Intermediate Similarity | 0.7857 | NPC472946 |
Intermediate Similarity | 0.7857 | NPC80463 |
Intermediate Similarity | 0.7838 | NPC310766 |
Intermediate Similarity | 0.7838 | NPC232112 |
Intermediate Similarity | 0.7792 | NPC477819 |
Intermediate Similarity | 0.7792 | NPC471045 |
Intermediate Similarity | 0.7792 | NPC472501 |
Intermediate Similarity | 0.7792 | NPC477817 |
Intermediate Similarity | 0.7763 | NPC91573 |
Intermediate Similarity | 0.7763 | NPC38141 |
Intermediate Similarity | 0.7761 | NPC162685 |
Intermediate Similarity | 0.7733 | NPC167702 |
Intermediate Similarity | 0.7733 | NPC254340 |
Intermediate Similarity | 0.7733 | NPC280026 |
Intermediate Similarity | 0.7733 | NPC472854 |
Intermediate Similarity | 0.7733 | NPC475458 |
Intermediate Similarity | 0.7733 | NPC476736 |
Intermediate Similarity | 0.7733 | NPC478130 |
Intermediate Similarity | 0.7727 | NPC3025 |
Intermediate Similarity | 0.7703 | NPC127283 |
Intermediate Similarity | 0.7703 | NPC8004 |
Intermediate Similarity | 0.7703 | NPC111234 |
Intermediate Similarity | 0.7692 | NPC476176 |
Intermediate Similarity | 0.7681 | NPC185547 |
Intermediate Similarity | 0.7681 | NPC95804 |
Intermediate Similarity | 0.7671 | NPC324607 |
Intermediate Similarity | 0.7671 | NPC131892 |
Intermediate Similarity | 0.7671 | NPC213178 |
Intermediate Similarity | 0.7671 | NPC327728 |
Intermediate Similarity | 0.7671 | NPC6120 |
Intermediate Similarity | 0.7671 | NPC99264 |
Intermediate Similarity | 0.7671 | NPC321732 |
Intermediate Similarity | 0.7662 | NPC474574 |
Intermediate Similarity | 0.7662 | NPC133596 |
Intermediate Similarity | 0.7662 | NPC171658 |
Intermediate Similarity | 0.7662 | NPC307336 |
Intermediate Similarity | 0.7662 | NPC260301 |
Intermediate Similarity | 0.7662 | NPC475031 |
Intermediate Similarity | 0.7662 | NPC64081 |
Intermediate Similarity | 0.7662 | NPC11907 |
Intermediate Similarity | 0.7662 | NPC23884 |
Intermediate Similarity | 0.7662 | NPC138502 |
Intermediate Similarity | 0.7647 | NPC95958 |
Intermediate Similarity | 0.7632 | NPC230704 |
Intermediate Similarity | 0.7632 | NPC231256 |
Intermediate Similarity | 0.7632 | NPC212879 |
Intermediate Similarity | 0.7632 | NPC273366 |
Intermediate Similarity | 0.7632 | NPC195155 |
Intermediate Similarity | 0.7632 | NPC27349 |
Intermediate Similarity | 0.7632 | NPC103822 |
Intermediate Similarity | 0.7632 | NPC104387 |
Intermediate Similarity | 0.7632 | NPC240235 |
Intermediate Similarity | 0.7632 | NPC174964 |
Intermediate Similarity | 0.7632 | NPC97534 |
Intermediate Similarity | 0.7632 | NPC185536 |
Intermediate Similarity | 0.7632 | NPC24014 |
Intermediate Similarity | 0.7632 | NPC70982 |
Intermediate Similarity | 0.7632 | NPC178383 |
Intermediate Similarity | 0.7632 | NPC212733 |
Intermediate Similarity | 0.7625 | NPC475388 |
Intermediate Similarity | 0.7625 | NPC317066 |
Intermediate Similarity | 0.7625 | NPC328007 |
Intermediate Similarity | 0.7612 | NPC236588 |
Intermediate Similarity | 0.7606 | NPC477603 |
Intermediate Similarity | 0.76 | NPC195489 |
Intermediate Similarity | 0.76 | NPC472506 |
Intermediate Similarity | 0.7595 | NPC71535 |
Intermediate Similarity | 0.7595 | NPC248944 |
Intermediate Similarity | 0.7595 | NPC7479 |
Intermediate Similarity | 0.7595 | NPC257296 |
Intermediate Similarity | 0.7595 | NPC78545 |
Intermediate Similarity | 0.7595 | NPC470609 |
Intermediate Similarity | 0.7571 | NPC292419 |
Intermediate Similarity | 0.7571 | NPC290791 |
Intermediate Similarity | 0.7568 | NPC45296 |
Intermediate Similarity | 0.7564 | NPC301707 |
Intermediate Similarity | 0.7564 | NPC471769 |
Intermediate Similarity | 0.7564 | NPC31828 |
Intermediate Similarity | 0.7564 | NPC472499 |
Intermediate Similarity | 0.7564 | NPC147993 |
Intermediate Similarity | 0.7564 | NPC472500 |
Intermediate Similarity | 0.7564 | NPC472342 |
Intermediate Similarity | 0.7564 | NPC285761 |
Intermediate Similarity | 0.7534 | NPC475893 |
Intermediate Similarity | 0.7532 | NPC278091 |
Intermediate Similarity | 0.7532 | NPC472486 |
Intermediate Similarity | 0.7532 | NPC5767 |
Intermediate Similarity | 0.7532 | NPC477602 |
Intermediate Similarity | 0.7532 | NPC93662 |
Intermediate Similarity | 0.7532 | NPC14112 |
Intermediate Similarity | 0.7532 | NPC473916 |
Intermediate Similarity | 0.7532 | NPC477601 |
Intermediate Similarity | 0.7532 | NPC472487 |
Intermediate Similarity | 0.7532 | NPC86305 |
Intermediate Similarity | 0.7532 | NPC78067 |
Intermediate Similarity | 0.7532 | NPC475742 |
Intermediate Similarity | 0.7532 | NPC4209 |
Intermediate Similarity | 0.7531 | NPC327451 |
Intermediate Similarity | 0.7531 | NPC232023 |
Intermediate Similarity | 0.7531 | NPC478054 |
Intermediate Similarity | 0.75 | NPC469745 |
Intermediate Similarity | 0.75 | NPC62657 |
Intermediate Similarity | 0.75 | NPC25511 |
Intermediate Similarity | 0.75 | NPC472503 |
Intermediate Similarity | 0.75 | NPC196358 |
Intermediate Similarity | 0.75 | NPC254509 |
Intermediate Similarity | 0.75 | NPC308440 |
Molecular Weight   | 316.24 |
ALogP   | 0.743 |
MLogP   | 3.55 |
XLogP   | 4.928 |
HDA   | 2 |
HBD   | 2 |
Rotatable Bonds   | 4 |
TPSA   | 40.46 |
RO5 Violation   | 0 |