Drug ID:   | NPD7136 |
Drug Name:   | Lunacalcipol |
Molecular Formula:   | C28H42O4S |
Canonical SMILES:   | O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC=C3[C@@H](C/C=C/S(=O)(=O)C(C)(C)C)C)C)/C1 |
Standard InCHI:   | InChI=1S/C28H42O4S/c1-19(9-8-16-33(31,32)27(3,4)5)24-13-14-25-21(10-7-15-28(24,25)6)11-12-22-17-23(29)18-26(30)20(22)2/h8,11-13,16,19,23,25-26,29-30H,2,7,9-10,14-15,17-18H2,1,3-6H3/b16-8+,21-11+,22-12-/t19-,23-,25+,26+,28-/m1/s1 |
Standard InCHIKey:   | RFQHCLMGLJGZNV-UXXOMSPDSA-N |
Max Developmental Stage:   | Phase 2 |
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 |
---|---|---|
Intermediate Similarity | 0.8068 | NPC320525 |
Intermediate Similarity | 0.7955 | NPC324772 |
Intermediate Similarity | 0.7889 | NPC320548 |
Intermediate Similarity | 0.7529 | NPC49422 |
Intermediate Similarity | 0.7529 | NPC9161 |
Intermediate Similarity | 0.7412 | NPC269877 |
Intermediate Similarity | 0.7412 | NPC167272 |
Intermediate Similarity | 0.7273 | NPC27395 |
Intermediate Similarity | 0.7273 | NPC329090 |
Intermediate Similarity | 0.7234 | NPC474493 |
Intermediate Similarity | 0.7204 | NPC50964 |
Intermediate Similarity | 0.7191 | NPC328104 |
Intermediate Similarity | 0.7191 | NPC319090 |
Intermediate Similarity | 0.7188 | NPC475313 |
Intermediate Similarity | 0.7128 | NPC470384 |
Intermediate Similarity | 0.7111 | NPC315261 |
Intermediate Similarity | 0.71 | NPC477605 |
Intermediate Similarity | 0.7097 | NPC470383 |
Intermediate Similarity | 0.7097 | NPC209620 |
Intermediate Similarity | 0.7097 | NPC23852 |
Intermediate Similarity | 0.7083 | NPC261266 |
Intermediate Similarity | 0.7083 | NPC152808 |
Intermediate Similarity | 0.7083 | NPC6391 |
Intermediate Similarity | 0.7083 | NPC293287 |
Intermediate Similarity | 0.7071 | NPC97404 |
Intermediate Similarity | 0.7071 | NPC41554 |
Intermediate Similarity | 0.7053 | NPC205845 |
Intermediate Similarity | 0.7033 | NPC31037 |
Intermediate Similarity | 0.7021 | NPC101462 |
Intermediate Similarity | 0.7 | NPC310013 |
Remote Similarity | 0.6989 | NPC241290 |
Remote Similarity | 0.6989 | NPC209944 |
Remote Similarity | 0.6989 | NPC234193 |
Remote Similarity | 0.6989 | NPC164840 |
Remote Similarity | 0.6979 | NPC470360 |
Remote Similarity | 0.697 | NPC3345 |
Remote Similarity | 0.697 | NPC204188 |
Remote Similarity | 0.697 | NPC291484 |
Remote Similarity | 0.697 | NPC11216 |
Remote Similarity | 0.697 | NPC329596 |
Remote Similarity | 0.697 | NPC80561 |
Remote Similarity | 0.6957 | NPC18603 |
Remote Similarity | 0.6957 | NPC87604 |
Remote Similarity | 0.6957 | NPC76931 |
Remote Similarity | 0.6957 | NPC474216 |
Remote Similarity | 0.6957 | NPC307965 |
Remote Similarity | 0.6915 | NPC264245 |
Remote Similarity | 0.6915 | NPC249423 |
Remote Similarity | 0.6907 | NPC299068 |
Remote Similarity | 0.6889 | NPC306727 |
Remote Similarity | 0.6882 | NPC47982 |
Remote Similarity | 0.6882 | NPC143182 |
Remote Similarity | 0.6882 | NPC81306 |
Remote Similarity | 0.6882 | NPC472463 |
Remote Similarity | 0.6882 | NPC84694 |
Remote Similarity | 0.6882 | NPC109546 |
Remote Similarity | 0.6882 | NPC28862 |
Remote Similarity | 0.6875 | NPC238485 |
Remote Similarity | 0.6875 | NPC185568 |
Remote Similarity | 0.6869 | NPC470361 |
Remote Similarity | 0.6842 | NPC248886 |
Remote Similarity | 0.6842 | NPC1272 |
Remote Similarity | 0.6842 | NPC49964 |
Remote Similarity | 0.6842 | NPC470614 |
Remote Similarity | 0.6837 | NPC149224 |
Remote Similarity | 0.6813 | NPC69383 |
Remote Similarity | 0.6813 | NPC171148 |
Remote Similarity | 0.6813 | NPC313179 |
Remote Similarity | 0.6809 | NPC26117 |
Remote Similarity | 0.6809 | NPC96362 |
Remote Similarity | 0.6804 | NPC266511 |
Remote Similarity | 0.68 | NPC295668 |
Remote Similarity | 0.6796 | NPC288970 |
Remote Similarity | 0.6778 | NPC68443 |
Remote Similarity | 0.6774 | NPC148977 |
Remote Similarity | 0.6774 | NPC473943 |
Remote Similarity | 0.6771 | NPC113978 |
Remote Similarity | 0.6771 | NPC474634 |
Remote Similarity | 0.6768 | NPC474668 |
Remote Similarity | 0.6768 | NPC470542 |
Remote Similarity | 0.6768 | NPC2158 |
Remote Similarity | 0.6744 | NPC19569 |
Remote Similarity | 0.6742 | NPC189745 |
Remote Similarity | 0.6739 | NPC253190 |
Remote Similarity | 0.6739 | NPC321016 |
Remote Similarity | 0.6739 | NPC107059 |
Remote Similarity | 0.6739 | NPC321381 |
Remote Similarity | 0.6739 | NPC244488 |
Remote Similarity | 0.6739 | NPC247325 |
Remote Similarity | 0.6739 | NPC113733 |
Remote Similarity | 0.6737 | NPC476646 |
Remote Similarity | 0.6737 | NPC47761 |
Remote Similarity | 0.6735 | NPC139724 |
Remote Similarity | 0.6735 | NPC6605 |
Remote Similarity | 0.6735 | NPC201273 |
Remote Similarity | 0.6733 | NPC275671 |
Remote Similarity | 0.6731 | NPC477226 |
Remote Similarity | 0.6703 | NPC471797 |
Remote Similarity | 0.6702 | NPC30986 |
Remote Similarity | 0.6702 | NPC209430 |
Remote Similarity | 0.6701 | NPC231310 |
Remote Similarity | 0.6701 | NPC127606 |
Remote Similarity | 0.6701 | NPC475798 |
Remote Similarity | 0.6701 | NPC124172 |
Remote Similarity | 0.67 | NPC477606 |
Remote Similarity | 0.67 | NPC101886 |
Remote Similarity | 0.6667 | NPC202389 |
Remote Similarity | 0.6667 | NPC471798 |
Remote Similarity | 0.6667 | NPC296701 |
Remote Similarity | 0.6667 | NPC271967 |
Remote Similarity | 0.6667 | NPC189972 |
Remote Similarity | 0.6667 | NPC242001 |
Remote Similarity | 0.6667 | NPC155986 |
Remote Similarity | 0.6667 | NPC149680 |
Remote Similarity | 0.6667 | NPC318495 |
Remote Similarity | 0.6667 | NPC91594 |
Remote Similarity | 0.6667 | NPC198968 |
Remote Similarity | 0.6667 | NPC218616 |
Remote Similarity | 0.6634 | NPC473956 |
Remote Similarity | 0.6634 | NPC14380 |
Remote Similarity | 0.6634 | NPC192437 |
Remote Similarity | 0.6634 | NPC475751 |
Remote Similarity | 0.6634 | NPC270511 |
Remote Similarity | 0.6634 | NPC245410 |
Remote Similarity | 0.6634 | NPC470390 |
Remote Similarity | 0.6633 | NPC274448 |
Remote Similarity | 0.663 | NPC32832 |
Remote Similarity | 0.663 | NPC304309 |
Remote Similarity | 0.663 | NPC22105 |
Remote Similarity | 0.663 | NPC230301 |
Remote Similarity | 0.663 | NPC285893 |
Remote Similarity | 0.663 | NPC134847 |
Remote Similarity | 0.663 | NPC23231 |
Remote Similarity | 0.663 | NPC162742 |
Remote Similarity | 0.663 | NPC136188 |
Remote Similarity | 0.663 | NPC28657 |
Remote Similarity | 0.663 | NPC60818 |
Remote Similarity | 0.663 | NPC288035 |
Remote Similarity | 0.663 | NPC471468 |
Remote Similarity | 0.6628 | NPC110241 |
Remote Similarity | 0.6602 | NPC127718 |
Remote Similarity | 0.6602 | NPC209662 |
Remote Similarity | 0.6602 | NPC65402 |
Remote Similarity | 0.6602 | NPC473162 |
Remote Similarity | 0.6602 | NPC474690 |
Remote Similarity | 0.6602 | NPC144202 |
Remote Similarity | 0.66 | NPC67872 |
Remote Similarity | 0.66 | NPC133588 |
Remote Similarity | 0.66 | NPC4574 |
Remote Similarity | 0.66 | NPC475605 |
Remote Similarity | 0.66 | NPC280556 |
Remote Similarity | 0.66 | NPC212596 |
Remote Similarity | 0.66 | NPC475664 |
Remote Similarity | 0.6598 | NPC110778 |
Remote Similarity | 0.6598 | NPC477818 |
Remote Similarity | 0.6598 | NPC82538 |
Remote Similarity | 0.6598 | NPC237795 |
Remote Similarity | 0.6598 | NPC317458 |
Remote Similarity | 0.6598 | NPC141941 |
Remote Similarity | 0.6598 | NPC193870 |
Remote Similarity | 0.6598 | NPC475789 |
Remote Similarity | 0.6596 | NPC477522 |
Remote Similarity | 0.6596 | NPC167891 |
Remote Similarity | 0.6596 | NPC477514 |
Remote Similarity | 0.6596 | NPC11908 |
Remote Similarity | 0.6596 | NPC318136 |
Remote Similarity | 0.6596 | NPC83351 |
Remote Similarity | 0.6593 | NPC471799 |
Remote Similarity | 0.6593 | NPC474140 |
Remote Similarity | 0.6593 | NPC474743 |
Remote Similarity | 0.6591 | NPC68703 |
Remote Similarity | 0.6591 | NPC69649 |
Remote Similarity | 0.6571 | NPC99726 |
Remote Similarity | 0.6566 | NPC24277 |
Remote Similarity | 0.6566 | NPC269058 |
Remote Similarity | 0.6566 | NPC477604 |
Remote Similarity | 0.6566 | NPC71520 |
Remote Similarity | 0.6562 | NPC474759 |
Remote Similarity | 0.6562 | NPC7505 |
Remote Similarity | 0.6562 | NPC474752 |
Remote Similarity | 0.6562 | NPC82986 |
Remote Similarity | 0.6562 | NPC474731 |
Remote Similarity | 0.6562 | NPC474683 |
Remote Similarity | 0.6559 | NPC300324 |
Remote Similarity | 0.6559 | NPC63958 |
Remote Similarity | 0.6559 | NPC129165 |
Remote Similarity | 0.6559 | NPC265588 |
Remote Similarity | 0.6559 | NPC240604 |
Remote Similarity | 0.6559 | NPC134330 |
Remote Similarity | 0.6556 | NPC470041 |
Remote Similarity | 0.6556 | NPC145498 |
Remote Similarity | 0.6556 | NPC34834 |
Remote Similarity | 0.6538 | NPC8774 |
Remote Similarity | 0.6535 | NPC257485 |
Remote Similarity | 0.6535 | NPC128066 |
Remote Similarity | 0.6535 | NPC109744 |
Remote Similarity | 0.6531 | NPC209802 |
Remote Similarity | 0.6531 | NPC256567 |
Remote Similarity | 0.6531 | NPC478102 |
Remote Similarity | 0.6526 | NPC328714 |
TTD   | DIB009141 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 474.28 |
ALogP   | 0.873 |
MLogP   | 3.99 |
XLogP   | 5.454 |
HDA   | 4 |
HBD   | 2 |
Rotatable Bonds   | 13 |
TPSA   | 82.98 |
RO5 Violation   | 1 |