Drug ID:   | NPD1066 |
Drug Name:   | BM-13677 |
Molecular Formula:   | C13H17NO3 |
Canonical SMILES:   | CC/C(=N/OCCCc1ccccc1)/C(=O)O |
Standard InCHI:   | InChI=1S/C13H17NO3/c1-2-12(13(15)16)14-17-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,15,16)/b14-12- |
Standard InCHIKey:   | TVHDNHNLJMQXMI-OWBHPGMISA-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 | 0.9222 | NPC323164 |
Intermediate Similarity | 0.8172 | NPC325441 |
Intermediate Similarity | 0.8 | NPC258627 |
Intermediate Similarity | 0.7912 | NPC323103 |
Intermediate Similarity | 0.79 | NPC12730 |
Intermediate Similarity | 0.7889 | NPC127343 |
Intermediate Similarity | 0.7826 | NPC270507 |
Intermediate Similarity | 0.7826 | NPC44830 |
Intermediate Similarity | 0.7788 | NPC327481 |
Intermediate Similarity | 0.7717 | NPC103387 |
Intermediate Similarity | 0.7692 | NPC192623 |
Intermediate Similarity | 0.7692 | NPC121800 |
Intermediate Similarity | 0.7634 | NPC285773 |
Intermediate Similarity | 0.7615 | NPC309808 |
Intermediate Similarity | 0.7582 | NPC170484 |
Intermediate Similarity | 0.7568 | NPC2265 |
Intermediate Similarity | 0.75 | NPC322387 |
Intermediate Similarity | 0.75 | NPC471638 |
Intermediate Similarity | 0.75 | NPC309279 |
Intermediate Similarity | 0.75 | NPC164859 |
Intermediate Similarity | 0.75 | NPC58674 |
Intermediate Similarity | 0.7474 | NPC95965 |
Intermediate Similarity | 0.7474 | NPC294134 |
Intermediate Similarity | 0.7449 | NPC86670 |
Intermediate Similarity | 0.7449 | NPC70940 |
Intermediate Similarity | 0.7449 | NPC274455 |
Intermediate Similarity | 0.7447 | NPC288903 |
Intermediate Similarity | 0.7434 | NPC314992 |
Intermediate Similarity | 0.7434 | NPC237420 |
Intermediate Similarity | 0.7423 | NPC329064 |
Intermediate Similarity | 0.7386 | NPC155429 |
Intermediate Similarity | 0.7386 | NPC208302 |
Intermediate Similarity | 0.7374 | NPC245259 |
Intermediate Similarity | 0.7374 | NPC317645 |
Intermediate Similarity | 0.7364 | NPC474584 |
Intermediate Similarity | 0.7353 | NPC10781 |
Intermediate Similarity | 0.7353 | NPC324569 |
Intermediate Similarity | 0.7353 | NPC293628 |
Intermediate Similarity | 0.7353 | NPC122493 |
Intermediate Similarity | 0.735 | NPC473938 |
Intermediate Similarity | 0.7347 | NPC470877 |
Intermediate Similarity | 0.7345 | NPC169328 |
Intermediate Similarity | 0.7339 | NPC319579 |
Intermediate Similarity | 0.7333 | NPC471317 |
Intermediate Similarity | 0.7327 | NPC303045 |
Intermediate Similarity | 0.7327 | NPC161972 |
Intermediate Similarity | 0.7321 | NPC197470 |
Intermediate Similarity | 0.7321 | NPC235421 |
Intermediate Similarity | 0.7292 | NPC475710 |
Intermediate Similarity | 0.7281 | NPC310467 |
Intermediate Similarity | 0.7273 | NPC78041 |
Intermediate Similarity | 0.7273 | NPC141139 |
Intermediate Similarity | 0.7273 | NPC121872 |
Intermediate Similarity | 0.7273 | NPC471307 |
Intermediate Similarity | 0.7273 | NPC329011 |
Intermediate Similarity | 0.7273 | NPC74936 |
Intermediate Similarity | 0.7273 | NPC209764 |
Intermediate Similarity | 0.7273 | NPC159178 |
Intermediate Similarity | 0.7273 | NPC172128 |
Intermediate Similarity | 0.7255 | NPC25565 |
Intermediate Similarity | 0.7255 | NPC3371 |
Intermediate Similarity | 0.7238 | NPC318154 |
Intermediate Similarity | 0.7222 | NPC108218 |
Intermediate Similarity | 0.7207 | NPC273814 |
Intermediate Similarity | 0.72 | NPC86987 |
Intermediate Similarity | 0.72 | NPC226438 |
Intermediate Similarity | 0.7184 | NPC475439 |
Intermediate Similarity | 0.7184 | NPC473501 |
Intermediate Similarity | 0.7182 | NPC323007 |
Intermediate Similarity | 0.7172 | NPC220893 |
Intermediate Similarity | 0.7172 | NPC9822 |
Intermediate Similarity | 0.717 | NPC202613 |
Intermediate Similarity | 0.7156 | NPC114741 |
Intermediate Similarity | 0.7156 | NPC182549 |
Intermediate Similarity | 0.7155 | NPC478015 |
Intermediate Similarity | 0.7155 | NPC476183 |
Intermediate Similarity | 0.7155 | NPC478014 |
Intermediate Similarity | 0.7155 | NPC478016 |
Intermediate Similarity | 0.7143 | NPC89377 |
Intermediate Similarity | 0.7119 | NPC35996 |
Intermediate Similarity | 0.7115 | NPC322598 |
Intermediate Similarity | 0.7103 | NPC194390 |
Intermediate Similarity | 0.7103 | NPC113326 |
Intermediate Similarity | 0.7103 | NPC224610 |
Intermediate Similarity | 0.7103 | NPC88267 |
Intermediate Similarity | 0.71 | NPC316108 |
Intermediate Similarity | 0.7097 | NPC224544 |
Intermediate Similarity | 0.7094 | NPC476184 |
Intermediate Similarity | 0.7094 | NPC476281 |
Intermediate Similarity | 0.7059 | NPC471309 |
Intermediate Similarity | 0.7037 | NPC67043 |
Intermediate Similarity | 0.703 | NPC187725 |
Intermediate Similarity | 0.703 | NPC141607 |
Intermediate Similarity | 0.7019 | NPC311242 |
Intermediate Similarity | 0.7019 | NPC477767 |
Intermediate Similarity | 0.7018 | NPC188010 |
Intermediate Similarity | 0.701 | NPC267704 |
Intermediate Similarity | 0.7009 | NPC80150 |
Intermediate Similarity | 0.7009 | NPC45777 |
Intermediate Similarity | 0.7009 | NPC477061 |
Intermediate Similarity | 0.7009 | NPC190663 |
Remote Similarity | 0.6981 | NPC469481 |
Remote Similarity | 0.6979 | NPC121478 |
Remote Similarity | 0.6979 | NPC73637 |
Remote Similarity | 0.6975 | NPC476278 |
Remote Similarity | 0.6972 | NPC274089 |
Remote Similarity | 0.6972 | NPC191215 |
Remote Similarity | 0.697 | NPC198747 |
Remote Similarity | 0.6961 | NPC265521 |
Remote Similarity | 0.6957 | NPC189371 |
Remote Similarity | 0.6952 | NPC160548 |
Remote Similarity | 0.6952 | NPC210529 |
Remote Similarity | 0.6952 | NPC271475 |
Remote Similarity | 0.6952 | NPC175852 |
Remote Similarity | 0.6947 | NPC164449 |
Remote Similarity | 0.6947 | NPC184030 |
Remote Similarity | 0.6944 | NPC19136 |
Remote Similarity | 0.6939 | NPC58616 |
Remote Similarity | 0.6935 | NPC275538 |
Remote Similarity | 0.6931 | NPC84288 |
Remote Similarity | 0.6917 | NPC476260 |
Remote Similarity | 0.6917 | NPC476241 |
Remote Similarity | 0.6907 | NPC477770 |
Remote Similarity | 0.69 | NPC477693 |
Remote Similarity | 0.69 | NPC304760 |
Remote Similarity | 0.69 | NPC477704 |
Remote Similarity | 0.69 | NPC12429 |
Remote Similarity | 0.6891 | NPC474862 |
Remote Similarity | 0.6891 | NPC160493 |
Remote Similarity | 0.6882 | NPC175393 |
Remote Similarity | 0.6863 | NPC110704 |
Remote Similarity | 0.686 | NPC47667 |
Remote Similarity | 0.686 | NPC4974 |
Remote Similarity | 0.686 | NPC476125 |
Remote Similarity | 0.686 | NPC476179 |
Remote Similarity | 0.6852 | NPC160382 |
Remote Similarity | 0.6842 | NPC276949 |
Remote Similarity | 0.6842 | NPC35850 |
Remote Similarity | 0.6837 | NPC44546 |
Remote Similarity | 0.6837 | NPC304538 |
Remote Similarity | 0.6832 | NPC231591 |
Remote Similarity | 0.6832 | NPC173443 |
Remote Similarity | 0.6827 | NPC172925 |
Remote Similarity | 0.6827 | NPC206764 |
Remote Similarity | 0.6822 | NPC136810 |
Remote Similarity | 0.6822 | NPC264728 |
Remote Similarity | 0.6822 | NPC225079 |
Remote Similarity | 0.6822 | NPC94487 |
Remote Similarity | 0.6822 | NPC128248 |
Remote Similarity | 0.6822 | NPC133809 |
Remote Similarity | 0.6818 | NPC142326 |
Remote Similarity | 0.6818 | NPC94751 |
Remote Similarity | 0.6804 | NPC103326 |
Remote Similarity | 0.6804 | NPC329319 |
Remote Similarity | 0.6804 | NPC87299 |
Remote Similarity | 0.6804 | NPC99394 |
Remote Similarity | 0.6804 | NPC283012 |
Remote Similarity | 0.6804 | NPC475199 |
Remote Similarity | 0.6804 | NPC14326 |
Remote Similarity | 0.68 | NPC96625 |
Remote Similarity | 0.6792 | NPC120393 |
Remote Similarity | 0.6792 | NPC229242 |
Remote Similarity | 0.6783 | NPC33742 |
Remote Similarity | 0.6774 | NPC206800 |
Remote Similarity | 0.6774 | NPC32203 |
Remote Similarity | 0.6768 | NPC99482 |
Remote Similarity | 0.6768 | NPC3210 |
Remote Similarity | 0.6765 | NPC213156 |
Remote Similarity | 0.6765 | NPC240108 |
Remote Similarity | 0.6765 | NPC185501 |
Remote Similarity | 0.6762 | NPC469893 |
Remote Similarity | 0.6762 | NPC261947 |
Remote Similarity | 0.6759 | NPC474820 |
Remote Similarity | 0.6759 | NPC475978 |
Remote Similarity | 0.6757 | NPC21929 |
Remote Similarity | 0.6739 | NPC271437 |
Remote Similarity | 0.6737 | NPC137847 |
Remote Similarity | 0.6737 | NPC76455 |
Remote Similarity | 0.6737 | NPC50192 |
Remote Similarity | 0.6735 | NPC172984 |
Remote Similarity | 0.6735 | NPC146703 |
Remote Similarity | 0.6731 | NPC23453 |
Remote Similarity | 0.6729 | NPC217621 |
Remote Similarity | 0.6727 | NPC321670 |
Remote Similarity | 0.6727 | NPC211551 |
Remote Similarity | 0.6701 | NPC117180 |
Remote Similarity | 0.6701 | NPC303245 |
Remote Similarity | 0.6698 | NPC289201 |
Remote Similarity | 0.6698 | NPC226041 |
Remote Similarity | 0.6698 | NPC469890 |
Remote Similarity | 0.6698 | NPC33168 |
Remote Similarity | 0.6698 | NPC469892 |
Remote Similarity | 0.6698 | NPC469891 |
Remote Similarity | 0.6698 | NPC253423 |
Remote Similarity | 0.6696 | NPC31274 |
Remote Similarity | 0.6667 | NPC477251 |
Remote Similarity | 0.6667 | NPC208075 |
Remote Similarity | 0.6667 | NPC167577 |
Remote Similarity | 0.6667 | NPC1793 |
Remote Similarity | 0.6667 | NPC78517 |
TTD   | DIB008705 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 235.12 |
ALogP   | -0.6274 |
MLogP   | 2.45 |
XLogP   | 4.922 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 9 |
TPSA   | 58.89 |
RO5 Violation   | 0 |