Drug ID:   | NPD181 |
Drug Name:   | |
Molecular Formula:   | C10H11NO3 |
Canonical SMILES:   | OC(=O)Cc1ccc(cc1)N=C(O)C |
Standard InCHI:   | InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14) |
Standard InCHIKey:   | MROJXXOCABQVEF-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
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 | 0.8729 | NPC205946 |
Intermediate Similarity | 0.8333 | NPC317758 |
Intermediate Similarity | 0.8125 | NPC287358 |
Intermediate Similarity | 0.8115 | NPC474926 |
Intermediate Similarity | 0.7982 | NPC12730 |
Intermediate Similarity | 0.7928 | NPC178681 |
Intermediate Similarity | 0.7851 | NPC150323 |
Intermediate Similarity | 0.7795 | NPC314098 |
Intermediate Similarity | 0.7736 | NPC78154 |
Intermediate Similarity | 0.7686 | NPC229353 |
Intermediate Similarity | 0.7611 | NPC471317 |
Intermediate Similarity | 0.7611 | NPC164859 |
Intermediate Similarity | 0.7561 | NPC130931 |
Intermediate Similarity | 0.7523 | NPC476483 |
Intermediate Similarity | 0.75 | NPC470550 |
Intermediate Similarity | 0.75 | NPC205652 |
Intermediate Similarity | 0.748 | NPC314278 |
Intermediate Similarity | 0.7478 | NPC476198 |
Intermediate Similarity | 0.7464 | NPC315829 |
Intermediate Similarity | 0.7463 | NPC472243 |
Intermediate Similarity | 0.7442 | NPC314431 |
Intermediate Similarity | 0.7431 | NPC323164 |
Intermediate Similarity | 0.7404 | NPC285773 |
Intermediate Similarity | 0.7388 | NPC181527 |
Intermediate Similarity | 0.7385 | NPC316746 |
Intermediate Similarity | 0.7372 | NPC323798 |
Intermediate Similarity | 0.7353 | NPC472241 |
Intermediate Similarity | 0.7348 | NPC253476 |
Intermediate Similarity | 0.7323 | NPC226794 |
Intermediate Similarity | 0.7308 | NPC477432 |
Intermediate Similarity | 0.729 | NPC322387 |
Intermediate Similarity | 0.7287 | NPC307437 |
Intermediate Similarity | 0.7287 | NPC72473 |
Intermediate Similarity | 0.7287 | NPC58827 |
Intermediate Similarity | 0.7266 | NPC470343 |
Intermediate Similarity | 0.7266 | NPC472244 |
Intermediate Similarity | 0.7266 | NPC259678 |
Intermediate Similarity | 0.7265 | NPC327481 |
Intermediate Similarity | 0.7248 | NPC258627 |
Intermediate Similarity | 0.7238 | NPC15839 |
Intermediate Similarity | 0.7236 | NPC147957 |
Intermediate Similarity | 0.7231 | NPC150863 |
Intermediate Similarity | 0.7222 | NPC329064 |
Intermediate Similarity | 0.7212 | NPC307456 |
Intermediate Similarity | 0.7206 | NPC242933 |
Intermediate Similarity | 0.7194 | NPC472242 |
Intermediate Similarity | 0.719 | NPC474584 |
Intermediate Similarity | 0.7168 | NPC293628 |
Intermediate Similarity | 0.7168 | NPC122493 |
Intermediate Similarity | 0.7168 | NPC10781 |
Intermediate Similarity | 0.7167 | NPC319579 |
Intermediate Similarity | 0.7156 | NPC470877 |
Intermediate Similarity | 0.7155 | NPC202613 |
Intermediate Similarity | 0.7143 | NPC478039 |
Intermediate Similarity | 0.7115 | NPC127343 |
Intermediate Similarity | 0.7107 | NPC329011 |
Intermediate Similarity | 0.7099 | NPC122235 |
Intermediate Similarity | 0.7091 | NPC70940 |
Intermediate Similarity | 0.7091 | NPC471307 |
Intermediate Similarity | 0.7091 | NPC74936 |
Intermediate Similarity | 0.7091 | NPC86670 |
Intermediate Similarity | 0.7091 | NPC209764 |
Intermediate Similarity | 0.7091 | NPC159178 |
Intermediate Similarity | 0.7091 | NPC121872 |
Intermediate Similarity | 0.7091 | NPC141139 |
Intermediate Similarity | 0.7091 | NPC78041 |
Intermediate Similarity | 0.7091 | NPC274455 |
Intermediate Similarity | 0.7075 | NPC288903 |
Intermediate Similarity | 0.7064 | NPC325441 |
Intermediate Similarity | 0.7063 | NPC319950 |
Intermediate Similarity | 0.7059 | NPC172170 |
Intermediate Similarity | 0.7059 | NPC37584 |
Intermediate Similarity | 0.7045 | NPC280807 |
Intermediate Similarity | 0.7045 | NPC472245 |
Intermediate Similarity | 0.7034 | NPC67043 |
Intermediate Similarity | 0.7029 | NPC316202 |
Intermediate Similarity | 0.7018 | NPC324569 |
Intermediate Similarity | 0.7016 | NPC197470 |
Intermediate Similarity | 0.7007 | NPC319645 |
Intermediate Similarity | 0.7 | NPC314186 |
Remote Similarity | 0.6992 | NPC57051 |
Remote Similarity | 0.6957 | NPC322598 |
Remote Similarity | 0.6949 | NPC38262 |
Remote Similarity | 0.6947 | NPC322433 |
Remote Similarity | 0.6944 | NPC95965 |
Remote Similarity | 0.6944 | NPC294134 |
Remote Similarity | 0.6935 | NPC471318 |
Remote Similarity | 0.6929 | NPC314287 |
Remote Similarity | 0.6916 | NPC44830 |
Remote Similarity | 0.6912 | NPC173295 |
Remote Similarity | 0.6906 | NPC43477 |
Remote Similarity | 0.6905 | NPC169328 |
Remote Similarity | 0.6903 | NPC471309 |
Remote Similarity | 0.687 | NPC325013 |
Remote Similarity | 0.685 | NPC310467 |
Remote Similarity | 0.6797 | NPC226143 |
Remote Similarity | 0.6777 | NPC76327 |
Remote Similarity | 0.6769 | NPC27581 |
Remote Similarity | 0.6757 | NPC30445 |
Remote Similarity | 0.6755 | NPC189116 |
Remote Similarity | 0.6744 | NPC190663 |
Remote Similarity | 0.6744 | NPC478016 |
Remote Similarity | 0.6744 | NPC478015 |
Remote Similarity | 0.6744 | NPC80150 |
Remote Similarity | 0.6744 | NPC478014 |
Remote Similarity | 0.6742 | NPC4974 |
Remote Similarity | 0.6742 | NPC47667 |
Remote Similarity | 0.6738 | NPC301702 |
Remote Similarity | 0.6726 | NPC317645 |
Remote Similarity | 0.6726 | NPC110704 |
Remote Similarity | 0.6726 | NPC226438 |
Remote Similarity | 0.672 | NPC35850 |
Remote Similarity | 0.672 | NPC276949 |
Remote Similarity | 0.6716 | NPC259098 |
Remote Similarity | 0.6716 | NPC101372 |
Remote Similarity | 0.6716 | NPC197680 |
Remote Similarity | 0.6714 | NPC315051 |
Remote Similarity | 0.6711 | NPC211525 |
Remote Similarity | 0.6711 | NPC153694 |
Remote Similarity | 0.6696 | NPC172925 |
Remote Similarity | 0.6696 | NPC58674 |
Remote Similarity | 0.6696 | NPC303045 |
Remote Similarity | 0.6696 | NPC161972 |
Remote Similarity | 0.6694 | NPC274089 |
Remote Similarity | 0.6694 | NPC191215 |
Remote Similarity | 0.6691 | NPC316574 |
Remote Similarity | 0.6691 | NPC122553 |
Remote Similarity | 0.6691 | NPC159722 |
Remote Similarity | 0.669 | NPC237649 |
Remote Similarity | 0.669 | NPC300596 |
Remote Similarity | 0.6667 | NPC97380 |
Remote Similarity | 0.6667 | NPC63210 |
Remote Similarity | 0.6667 | NPC33742 |
Remote Similarity | 0.6667 | NPC243673 |
Remote Similarity | 0.6667 | NPC255721 |
Remote Similarity | 0.6667 | NPC229242 |
Remote Similarity | 0.6667 | NPC148468 |
Remote Similarity | 0.6667 | NPC263709 |
Remote Similarity | 0.6667 | NPC310403 |
Remote Similarity | 0.6667 | NPC470579 |
Remote Similarity | 0.6643 | NPC315224 |
Remote Similarity | 0.6641 | NPC160493 |
Remote Similarity | 0.6641 | NPC142577 |
Remote Similarity | 0.6641 | NPC39818 |
Remote Similarity | 0.6639 | NPC318154 |
Remote Similarity | 0.6638 | NPC25565 |
Remote Similarity | 0.6638 | NPC3371 |
Remote Similarity | 0.6637 | NPC316108 |
Remote Similarity | 0.6637 | NPC172128 |
Remote Similarity | 0.6636 | NPC192623 |
Remote Similarity | 0.6623 | NPC27904 |
Remote Similarity | 0.6623 | NPC322644 |
Remote Similarity | 0.6621 | NPC254798 |
Remote Similarity | 0.6619 | NPC159589 |
Remote Similarity | 0.6614 | NPC188010 |
Remote Similarity | 0.6614 | NPC235421 |
Remote Similarity | 0.6613 | NPC9336 |
Remote Similarity | 0.661 | NPC217621 |
Remote Similarity | 0.6607 | NPC111233 |
Remote Similarity | 0.6596 | NPC314252 |
Remote Similarity | 0.6596 | NPC181526 |
Remote Similarity | 0.6594 | NPC322488 |
Remote Similarity | 0.6593 | NPC296712 |
Remote Similarity | 0.6591 | NPC35996 |
Remote Similarity | 0.6589 | NPC314992 |
Remote Similarity | 0.6589 | NPC237420 |
Remote Similarity | 0.6587 | NPC309808 |
Remote Similarity | 0.6581 | NPC473501 |
Remote Similarity | 0.6581 | NPC475439 |
Remote Similarity | 0.6581 | NPC253423 |
Remote Similarity | 0.6573 | NPC478040 |
Remote Similarity | 0.6569 | NPC313466 |
Remote Similarity | 0.6562 | NPC2265 |
Remote Similarity | 0.6558 | NPC278887 |
Remote Similarity | 0.6549 | NPC176858 |
Remote Similarity | 0.6549 | NPC9822 |
Remote Similarity | 0.6544 | NPC478147 |
Remote Similarity | 0.6544 | NPC194562 |
Remote Similarity | 0.6538 | NPC177684 |
Remote Similarity | 0.6538 | NPC291962 |
Remote Similarity | 0.6532 | NPC158854 |
Remote Similarity | 0.6525 | NPC175852 |
Remote Similarity | 0.6525 | NPC210529 |
Remote Similarity | 0.6525 | NPC160548 |
Remote Similarity | 0.6518 | NPC473031 |
Remote Similarity | 0.6518 | NPC471638 |
Remote Similarity | 0.6515 | NPC474862 |
Remote Similarity | 0.6514 | NPC323103 |
Remote Similarity | 0.65 | NPC304873 |
Remote Similarity | 0.65 | NPC25458 |
Remote Similarity | 0.6496 | NPC261947 |
Remote Similarity | 0.6494 | NPC470069 |
Remote Similarity | 0.6494 | NPC52059 |
Remote Similarity | 0.6491 | NPC62765 |
Remote Similarity | 0.6491 | NPC191444 |
Remote Similarity | 0.6489 | NPC258531 |
Remote Similarity | 0.6489 | NPC112373 |
Remote Similarity | 0.6489 | NPC279385 |
Remote Similarity | 0.6489 | NPC179605 |
Remote Similarity | 0.6489 | NPC161956 |
TTD   | DIB010499 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 193.07 |
ALogP   | -0.2767 |
MLogP   | 2.12 |
XLogP   | 1.858 |
HDA   | 4 |
HBD   | 2 |
Rotatable Bonds   | 6 |
TPSA   | 69.89 |
RO5 Violation   | 0 |