Drug ID:   | NPD7156 |
Drug Name:   | HL-004 |
Molecular Formula:   | C28H49NOS |
Canonical SMILES:   | CCCCCCCCCCCCCCSCC(=Nc1c(cccc1C(C)C)C(C)C)O |
Standard InCHI:   | InChI=1S/C28H49NOS/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-31-22-27(30)29-28-25(23(2)3)19-18-20-26(28)24(4)5/h18-20,23-24H,6-17,21-22H2,1-5H3,(H,29,30) |
Standard InCHIKey:   | KRMKZDOWCOBWNU-UHFFFAOYSA-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 | 0.8039 | NPC78154 |
Intermediate Similarity | 0.7157 | NPC307456 |
Intermediate Similarity | 0.7105 | NPC178681 |
Intermediate Similarity | 0.7075 | NPC473031 |
Intermediate Similarity | 0.7037 | NPC74936 |
Intermediate Similarity | 0.7037 | NPC121872 |
Intermediate Similarity | 0.7037 | NPC78041 |
Intermediate Similarity | 0.7037 | NPC141139 |
Intermediate Similarity | 0.7037 | NPC471307 |
Intermediate Similarity | 0.7037 | NPC209764 |
Intermediate Similarity | 0.7037 | NPC159178 |
Intermediate Similarity | 0.7025 | NPC470550 |
Intermediate Similarity | 0.7025 | NPC205652 |
Intermediate Similarity | 0.7019 | NPC15839 |
Intermediate Similarity | 0.7009 | NPC111233 |
Remote Similarity | 0.6944 | NPC470877 |
Remote Similarity | 0.6847 | NPC471309 |
Remote Similarity | 0.6697 | NPC30445 |
Remote Similarity | 0.6696 | NPC476483 |
Remote Similarity | 0.6604 | NPC14326 |
Remote Similarity | 0.6579 | NPC25565 |
Remote Similarity | 0.6545 | NPC12429 |
Remote Similarity | 0.6522 | NPC473501 |
Remote Similarity | 0.6522 | NPC475439 |
Remote Similarity | 0.6514 | NPC203076 |
Remote Similarity | 0.6508 | NPC147957 |
Remote Similarity | 0.6489 | NPC317758 |
Remote Similarity | 0.6486 | NPC176858 |
Remote Similarity | 0.646 | NPC108800 |
Remote Similarity | 0.6457 | NPC192209 |
Remote Similarity | 0.6455 | NPC262295 |
Remote Similarity | 0.6439 | NPC325013 |
Remote Similarity | 0.6434 | NPC317564 |
Remote Similarity | 0.6429 | NPC191444 |
Remote Similarity | 0.6406 | NPC264580 |
Remote Similarity | 0.6406 | NPC228515 |
Remote Similarity | 0.6387 | NPC471317 |
Remote Similarity | 0.6387 | NPC471310 |
Remote Similarity | 0.6387 | NPC202613 |
Remote Similarity | 0.637 | NPC477432 |
Remote Similarity | 0.6356 | NPC469457 |
Remote Similarity | 0.6348 | NPC303045 |
Remote Similarity | 0.6348 | NPC58674 |
Remote Similarity | 0.6348 | NPC161972 |
Remote Similarity | 0.6343 | NPC478079 |
Remote Similarity | 0.6324 | NPC316746 |
Remote Similarity | 0.6316 | NPC473661 |
Remote Similarity | 0.6316 | NPC474926 |
Remote Similarity | 0.6312 | NPC243162 |
Remote Similarity | 0.6311 | NPC299134 |
Remote Similarity | 0.6311 | NPC37584 |
Remote Similarity | 0.6311 | NPC66775 |
Remote Similarity | 0.6306 | NPC471638 |
Remote Similarity | 0.6296 | NPC150863 |
Remote Similarity | 0.6296 | NPC101372 |
Remote Similarity | 0.6294 | NPC478040 |
Remote Similarity | 0.6293 | NPC471319 |
Remote Similarity | 0.6293 | NPC471320 |
Remote Similarity | 0.6283 | NPC92689 |
Remote Similarity | 0.6283 | NPC316108 |
Remote Similarity | 0.6273 | NPC3210 |
Remote Similarity | 0.627 | NPC187036 |
Remote Similarity | 0.625 | NPC474430 |
Remote Similarity | 0.6228 | NPC245259 |
Remote Similarity | 0.6222 | NPC476950 |
Remote Similarity | 0.6214 | NPC244738 |
Remote Similarity | 0.6207 | NPC477556 |
Remote Similarity | 0.6202 | NPC313449 |
Remote Similarity | 0.6202 | NPC254088 |
Remote Similarity | 0.6198 | NPC194390 |
Remote Similarity | 0.6198 | NPC113326 |
Remote Similarity | 0.6198 | NPC88267 |
Remote Similarity | 0.6198 | NPC224610 |
Remote Similarity | 0.6187 | NPC313352 |
Remote Similarity | 0.6183 | NPC316582 |
Remote Similarity | 0.6179 | NPC172170 |
Remote Similarity | 0.6176 | NPC197680 |
Remote Similarity | 0.6176 | NPC259098 |
Remote Similarity | 0.6154 | NPC81561 |
Remote Similarity | 0.6142 | NPC314141 |
Remote Similarity | 0.6142 | NPC296163 |
Remote Similarity | 0.6136 | NPC215519 |
Remote Similarity | 0.6134 | NPC323726 |
Remote Similarity | 0.6131 | NPC314431 |
Remote Similarity | 0.6131 | NPC280807 |
Remote Similarity | 0.6131 | NPC472245 |
Remote Similarity | 0.6129 | NPC302790 |
Remote Similarity | 0.6129 | NPC164802 |
Remote Similarity | 0.6124 | NPC313673 |
Remote Similarity | 0.6102 | NPC311242 |
Remote Similarity | 0.6098 | NPC274089 |
Remote Similarity | 0.6098 | NPC191215 |
Remote Similarity | 0.6091 | NPC474088 |
Remote Similarity | 0.609 | NPC39818 |
Remote Similarity | 0.6087 | NPC226438 |
Remote Similarity | 0.6077 | NPC148140 |
Remote Similarity | 0.6074 | NPC122718 |
Remote Similarity | 0.6067 | NPC216713 |
Remote Similarity | 0.6061 | NPC258531 |
Remote Similarity | 0.6061 | NPC112373 |
Remote Similarity | 0.6061 | NPC161956 |
Remote Similarity | 0.6058 | NPC278451 |
Remote Similarity | 0.6053 | NPC173991 |
Remote Similarity | 0.6048 | NPC79618 |
Remote Similarity | 0.6047 | NPC288232 |
Remote Similarity | 0.6045 | NPC328683 |
Remote Similarity | 0.6045 | NPC283130 |
Remote Similarity | 0.6042 | NPC316202 |
Remote Similarity | 0.604 | NPC52330 |
Remote Similarity | 0.6038 | NPC271642 |
Remote Similarity | 0.6033 | NPC291610 |
Remote Similarity | 0.6018 | NPC53492 |
Remote Similarity | 0.6015 | NPC103292 |
Remote Similarity | 0.6014 | NPC129042 |
Remote Similarity | 0.6014 | NPC187231 |
Remote Similarity | 0.6014 | NPC300315 |
Remote Similarity | 0.6 | NPC32312 |
Remote Similarity | 0.6 | NPC475450 |
Remote Similarity | 0.6 | NPC172128 |
Remote Similarity | 0.5986 | NPC470824 |
Remote Similarity | 0.5985 | NPC291962 |
Remote Similarity | 0.5985 | NPC177684 |
Remote Similarity | 0.5985 | NPC476140 |
Remote Similarity | 0.5984 | NPC475013 |
Remote Similarity | 0.5983 | NPC300455 |
Remote Similarity | 0.5981 | NPC98269 |
Remote Similarity | 0.5981 | NPC325662 |
Remote Similarity | 0.5965 | NPC262393 |
Remote Similarity | 0.5959 | NPC314287 |
Remote Similarity | 0.5956 | NPC472244 |
Remote Similarity | 0.5956 | NPC470343 |
Remote Similarity | 0.5948 | NPC470926 |
Remote Similarity | 0.5944 | NPC477557 |
Remote Similarity | 0.5944 | NPC166667 |
Remote Similarity | 0.5943 | NPC98976 |
Remote Similarity | 0.594 | NPC279385 |
Remote Similarity | 0.594 | NPC179605 |
Remote Similarity | 0.5935 | NPC275467 |
Remote Similarity | 0.5935 | NPC469974 |
Remote Similarity | 0.5933 | NPC124005 |
Remote Similarity | 0.5933 | NPC187951 |
Remote Similarity | 0.5929 | NPC475428 |
Remote Similarity | 0.5929 | NPC476685 |
Remote Similarity | 0.5929 | NPC476689 |
Remote Similarity | 0.5929 | NPC53044 |
Remote Similarity | 0.5929 | NPC476687 |
Remote Similarity | 0.5922 | NPC5324 |
Remote Similarity | 0.5918 | NPC472103 |
Remote Similarity | 0.5909 | NPC231986 |
Remote Similarity | 0.5909 | NPC242628 |
Remote Similarity | 0.5906 | NPC474149 |
Remote Similarity | 0.5903 | NPC83214 |
Remote Similarity | 0.5902 | NPC239854 |
Remote Similarity | 0.59 | NPC45756 |
Remote Similarity | 0.5891 | NPC476048 |
Remote Similarity | 0.589 | NPC477155 |
Remote Similarity | 0.5887 | NPC474559 |
Remote Similarity | 0.5878 | NPC116519 |
Remote Similarity | 0.5878 | NPC242556 |
Remote Similarity | 0.5868 | NPC12730 |
Remote Similarity | 0.5867 | NPC471957 |
Remote Similarity | 0.5865 | NPC226143 |
Remote Similarity | 0.5865 | NPC54102 |
Remote Similarity | 0.5865 | NPC162689 |
Remote Similarity | 0.5857 | NPC473587 |
Remote Similarity | 0.5847 | NPC469330 |
Remote Similarity | 0.5846 | NPC471318 |
Remote Similarity | 0.5845 | NPC184437 |
Remote Similarity | 0.5844 | NPC184476 |
Remote Similarity | 0.584 | NPC327481 |
Remote Similarity | 0.584 | NPC473498 |
Remote Similarity | 0.5839 | NPC472100 |
Remote Similarity | 0.5839 | NPC470579 |
Remote Similarity | 0.5839 | NPC205946 |
Remote Similarity | 0.5833 | NPC89489 |
Remote Similarity | 0.5833 | NPC476566 |
Remote Similarity | 0.5826 | NPC297532 |
Remote Similarity | 0.5822 | NPC468984 |
Remote Similarity | 0.5818 | NPC475573 |
Remote Similarity | 0.5818 | NPC192623 |
Remote Similarity | 0.5818 | NPC475289 |
Remote Similarity | 0.5814 | NPC474584 |
Remote Similarity | 0.5811 | NPC470822 |
Remote Similarity | 0.5811 | NPC311330 |
Remote Similarity | 0.5806 | NPC104345 |
Remote Similarity | 0.5804 | NPC104070 |
Remote Similarity | 0.5804 | NPC119677 |
Remote Similarity | 0.58 | NPC13470 |
Remote Similarity | 0.58 | NPC254798 |
Remote Similarity | 0.5798 | NPC108339 |
Remote Similarity | 0.5794 | NPC76327 |
Remote Similarity | 0.5794 | NPC142297 |
Remote Similarity | 0.5794 | NPC434 |
Remote Similarity | 0.5789 | NPC24678 |
Remote Similarity | 0.5789 | NPC105818 |
Remote Similarity | 0.5786 | NPC473762 |
Remote Similarity | 0.5786 | NPC9856 |
Remote Similarity | 0.5786 | NPC226662 |
Remote Similarity | 0.578 | NPC12857 |
Remote Similarity | 0.5779 | NPC114808 |
TTD   | DIB001080 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 447.35 |
ALogP   | -1.9401 |
MLogP   | 4.21 |
XLogP   | 12.701 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 24 |
TPSA   | 57.89 |
RO5 Violation   | 2 |