Drug ID:   | NPD9635 |
Drug Name:   | ABS-103 |
Molecular Formula:   | C9H14O2 |
Canonical SMILES:   | CCC[C@@H](C(=O)O)CC#CC |
Standard InCHI:   | InChI=1S/C9H14O2/c1-3-5-7-8(6-4-2)9(10)11/h8H,4,6-7H2,1-2H3,(H,10,11)/t8-/m1/s1 |
Standard InCHIKey:   | AAFSOWLNAOPEQF-MRVPVSSYSA-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 |
---|---|---|
High Similarity | 0.8718 | NPC3531 |
Intermediate Similarity | 0.8293 | NPC325452 |
Intermediate Similarity | 0.8293 | NPC248763 |
Intermediate Similarity | 0.8205 | NPC158179 |
Intermediate Similarity | 0.8205 | NPC252843 |
Intermediate Similarity | 0.8 | NPC73245 |
Intermediate Similarity | 0.7838 | NPC280532 |
Intermediate Similarity | 0.7561 | NPC38930 |
Intermediate Similarity | 0.7561 | NPC325454 |
Intermediate Similarity | 0.7556 | NPC314679 |
Intermediate Similarity | 0.7442 | NPC103286 |
Intermediate Similarity | 0.7442 | NPC163746 |
Intermediate Similarity | 0.7333 | NPC55023 |
Intermediate Similarity | 0.7297 | NPC174368 |
Intermediate Similarity | 0.7297 | NPC61066 |
Intermediate Similarity | 0.7297 | NPC122768 |
Intermediate Similarity | 0.7297 | NPC151140 |
Intermediate Similarity | 0.7297 | NPC104195 |
Intermediate Similarity | 0.7273 | NPC129972 |
Intermediate Similarity | 0.7273 | NPC71317 |
Intermediate Similarity | 0.7273 | NPC301528 |
Intermediate Similarity | 0.7234 | NPC477878 |
Intermediate Similarity | 0.7234 | NPC324793 |
Intermediate Similarity | 0.7179 | NPC175342 |
Intermediate Similarity | 0.7111 | NPC19305 |
Intermediate Similarity | 0.7111 | NPC255837 |
Intermediate Similarity | 0.7021 | NPC21844 |
Remote Similarity | 0.6957 | NPC8219 |
Remote Similarity | 0.6852 | NPC329819 |
Remote Similarity | 0.6818 | NPC240109 |
Remote Similarity | 0.675 | NPC328710 |
Remote Similarity | 0.675 | NPC18224 |
Remote Similarity | 0.6739 | NPC319680 |
Remote Similarity | 0.6667 | NPC155263 |
Remote Similarity | 0.6591 | NPC301696 |
Remote Similarity | 0.6591 | NPC201844 |
Remote Similarity | 0.6591 | NPC154186 |
Remote Similarity | 0.6591 | NPC113928 |
Remote Similarity | 0.6591 | NPC261080 |
Remote Similarity | 0.6591 | NPC279026 |
Remote Similarity | 0.6591 | NPC301585 |
Remote Similarity | 0.6591 | NPC14227 |
Remote Similarity | 0.6585 | NPC127142 |
Remote Similarity | 0.6585 | NPC7814 |
Remote Similarity | 0.6585 | NPC307027 |
Remote Similarity | 0.6538 | NPC72722 |
Remote Similarity | 0.6522 | NPC310220 |
Remote Similarity | 0.6512 | NPC14608 |
Remote Similarity | 0.6512 | NPC109026 |
Remote Similarity | 0.6486 | NPC149209 |
Remote Similarity | 0.6486 | NPC230726 |
Remote Similarity | 0.6471 | NPC48162 |
Remote Similarity | 0.6458 | NPC282440 |
Remote Similarity | 0.6458 | NPC308301 |
Remote Similarity | 0.6429 | NPC317203 |
Remote Similarity | 0.6429 | NPC316685 |
Remote Similarity | 0.64 | NPC476469 |
Remote Similarity | 0.64 | NPC304162 |
Remote Similarity | 0.6364 | NPC316546 |
Remote Similarity | 0.6364 | NPC268826 |
Remote Similarity | 0.6341 | NPC125575 |
Remote Similarity | 0.6327 | NPC42304 |
Remote Similarity | 0.6304 | NPC209970 |
Remote Similarity | 0.6304 | NPC149184 |
Remote Similarity | 0.6304 | NPC171736 |
Remote Similarity | 0.6304 | NPC216630 |
Remote Similarity | 0.6304 | NPC196924 |
Remote Similarity | 0.6304 | NPC307783 |
Remote Similarity | 0.6296 | NPC477984 |
Remote Similarity | 0.6279 | NPC134782 |
Remote Similarity | 0.6222 | NPC294085 |
Remote Similarity | 0.6222 | NPC81263 |
Remote Similarity | 0.6222 | NPC118968 |
Remote Similarity | 0.6222 | NPC214610 |
Remote Similarity | 0.6222 | NPC183424 |
Remote Similarity | 0.619 | NPC57499 |
Remote Similarity | 0.6182 | NPC473936 |
Remote Similarity | 0.617 | NPC67462 |
Remote Similarity | 0.6154 | NPC284212 |
Remote Similarity | 0.6154 | NPC470412 |
Remote Similarity | 0.6154 | NPC470411 |
Remote Similarity | 0.6154 | NPC470410 |
Remote Similarity | 0.6154 | NPC28205 |
Remote Similarity | 0.6154 | NPC322946 |
Remote Similarity | 0.6136 | NPC206924 |
Remote Similarity | 0.6122 | NPC133771 |
Remote Similarity | 0.6078 | NPC43204 |
Remote Similarity | 0.6078 | NPC245027 |
Remote Similarity | 0.6078 | NPC226027 |
Remote Similarity | 0.6078 | NPC62045 |
Remote Similarity | 0.6078 | NPC174246 |
Remote Similarity | 0.6078 | NPC84636 |
Remote Similarity | 0.6078 | NPC162620 |
Remote Similarity | 0.6053 | NPC314668 |
Remote Similarity | 0.6047 | NPC156630 |
Remote Similarity | 0.6047 | NPC155872 |
Remote Similarity | 0.6042 | NPC74845 |
Remote Similarity | 0.6 | NPC67367 |
Remote Similarity | 0.6 | NPC249754 |
Remote Similarity | 0.5962 | NPC305182 |
Remote Similarity | 0.5952 | NPC35371 |
Remote Similarity | 0.5952 | NPC178643 |
Remote Similarity | 0.5952 | NPC168714 |
Remote Similarity | 0.5952 | NPC286695 |
Remote Similarity | 0.5952 | NPC94196 |
Remote Similarity | 0.5952 | NPC41007 |
Remote Similarity | 0.5909 | NPC154642 |
Remote Similarity | 0.5909 | NPC80396 |
Remote Similarity | 0.5897 | NPC100997 |
Remote Similarity | 0.5873 | NPC82315 |
Remote Similarity | 0.5873 | NPC477980 |
Remote Similarity | 0.587 | NPC316217 |
Remote Similarity | 0.587 | NPC222792 |
Remote Similarity | 0.5862 | NPC475821 |
Remote Similarity | 0.5854 | NPC21374 |
Remote Similarity | 0.5849 | NPC100096 |
Remote Similarity | 0.5849 | NPC155512 |
Remote Similarity | 0.5833 | NPC289686 |
Remote Similarity | 0.5814 | NPC283682 |
Remote Similarity | 0.5814 | NPC248190 |
Remote Similarity | 0.5814 | NPC154396 |
Remote Similarity | 0.58 | NPC30195 |
Remote Similarity | 0.58 | NPC12438 |
Remote Similarity | 0.5789 | NPC319279 |
Remote Similarity | 0.5778 | NPC317945 |
Remote Similarity | 0.5763 | NPC472328 |
Remote Similarity | 0.5741 | NPC129458 |
Remote Similarity | 0.5741 | NPC18357 |
Remote Similarity | 0.5741 | NPC216407 |
Remote Similarity | 0.5714 | NPC274290 |
Remote Similarity | 0.5714 | NPC12904 |
Remote Similarity | 0.5714 | NPC473863 |
Remote Similarity | 0.5686 | NPC328497 |
Remote Similarity | 0.5686 | NPC324004 |
Remote Similarity | 0.5682 | NPC121215 |
Remote Similarity | 0.5682 | NPC218357 |
Remote Similarity | 0.5652 | NPC305660 |
Remote Similarity | 0.5652 | NPC201622 |
Remote Similarity | 0.5652 | NPC54980 |
Remote Similarity | 0.5652 | NPC22903 |
Remote Similarity | 0.5641 | NPC211250 |
Remote Similarity | 0.5636 | NPC225066 |
Remote Similarity | 0.5636 | NPC10081 |
Remote Similarity | 0.5625 | NPC474361 |
Remote Similarity | 0.5614 | NPC318260 |
Remote Similarity | 0.5614 | NPC317147 |
Remote Similarity | 0.5614 | NPC179764 |
Remote Similarity | 0.5614 | NPC187777 |
Remote Similarity | 0.561 | NPC248139 |
Remote Similarity | 0.561 | NPC292641 |
Remote Similarity | 0.5606 | NPC477981 |
Remote Similarity | 0.5606 | NPC477983 |
TTD   | DIB001315 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 154.10 |
ALogP   | 1.188 |
MLogP   | 2.23 |
XLogP   | 2.206 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 6 |
TPSA   | 37.3 |
RO5 Violation   | 0 |