Drug ID:   | NPD999 |
Drug Name:   | antineoplaston A-10, Burzynski Institute |
Molecular Formula:   | C13H14N2O3 |
Canonical SMILES:   | OC(=N[C@H]1CCC(=NC1=O)O)Cc1ccccc1 |
Standard InCHI:   | InChI=1S/C13H14N2O3/c16-11-7-6-10(13(18)15-11)14-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16,18)/t10-/m0/s1 |
Standard InCHIKey:   | OQGRFQCUGLKSAV-JTQLQIEISA-N |
Max Developmental Stage:   | Phase 2 |
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 | 0.8384 | NPC226438 |
Intermediate Similarity | 0.8137 | NPC161972 |
Intermediate Similarity | 0.8137 | NPC303045 |
Intermediate Similarity | 0.8125 | NPC33742 |
Intermediate Similarity | 0.8 | NPC12730 |
Intermediate Similarity | 0.7982 | NPC285926 |
Intermediate Similarity | 0.7982 | NPC315276 |
Intermediate Similarity | 0.7982 | NPC14672 |
Intermediate Similarity | 0.7981 | NPC311242 |
Intermediate Similarity | 0.7944 | NPC164859 |
Intermediate Similarity | 0.7921 | NPC258627 |
Intermediate Similarity | 0.7921 | NPC172128 |
Intermediate Similarity | 0.789 | NPC327481 |
Intermediate Similarity | 0.7768 | NPC319579 |
Intermediate Similarity | 0.7759 | NPC470545 |
Intermediate Similarity | 0.7745 | NPC316108 |
Intermediate Similarity | 0.7723 | NPC325441 |
Intermediate Similarity | 0.7692 | NPC470546 |
Intermediate Similarity | 0.7672 | NPC470544 |
Intermediate Similarity | 0.7615 | NPC471317 |
Intermediate Similarity | 0.7565 | NPC276949 |
Intermediate Similarity | 0.7565 | NPC35850 |
Intermediate Similarity | 0.7547 | NPC25565 |
Intermediate Similarity | 0.7544 | NPC329011 |
Intermediate Similarity | 0.7521 | NPC175726 |
Intermediate Similarity | 0.7521 | NPC474082 |
Intermediate Similarity | 0.75 | NPC111428 |
Intermediate Similarity | 0.75 | NPC71684 |
Intermediate Similarity | 0.7478 | NPC474584 |
Intermediate Similarity | 0.7477 | NPC475439 |
Intermediate Similarity | 0.7477 | NPC473501 |
Intermediate Similarity | 0.7455 | NPC202613 |
Intermediate Similarity | 0.7451 | NPC471638 |
Intermediate Similarity | 0.7377 | NPC6975 |
Intermediate Similarity | 0.7315 | NPC33168 |
Intermediate Similarity | 0.7315 | NPC122493 |
Intermediate Similarity | 0.7315 | NPC293628 |
Intermediate Similarity | 0.7315 | NPC324569 |
Intermediate Similarity | 0.7315 | NPC10781 |
Intermediate Similarity | 0.7308 | NPC470877 |
Intermediate Similarity | 0.7308 | NPC313694 |
Intermediate Similarity | 0.7308 | NPC242159 |
Intermediate Similarity | 0.729 | NPC58674 |
Intermediate Similarity | 0.7288 | NPC188010 |
Intermediate Similarity | 0.7288 | NPC197470 |
Intermediate Similarity | 0.7273 | NPC192623 |
Intermediate Similarity | 0.7273 | NPC200964 |
Intermediate Similarity | 0.7264 | NPC323164 |
Intermediate Similarity | 0.7238 | NPC78041 |
Intermediate Similarity | 0.7238 | NPC141139 |
Intermediate Similarity | 0.7238 | NPC121872 |
Intermediate Similarity | 0.7238 | NPC471307 |
Intermediate Similarity | 0.7238 | NPC74936 |
Intermediate Similarity | 0.7238 | NPC159178 |
Intermediate Similarity | 0.7238 | NPC209764 |
Intermediate Similarity | 0.7227 | NPC239357 |
Intermediate Similarity | 0.7222 | NPC3371 |
Intermediate Similarity | 0.7222 | NPC469666 |
Intermediate Similarity | 0.7213 | NPC202521 |
Intermediate Similarity | 0.7203 | NPC118202 |
Intermediate Similarity | 0.717 | NPC245259 |
Intermediate Similarity | 0.7168 | NPC211551 |
Intermediate Similarity | 0.7167 | NPC169328 |
Intermediate Similarity | 0.7131 | NPC476990 |
Intermediate Similarity | 0.712 | NPC47667 |
Intermediate Similarity | 0.712 | NPC4974 |
Intermediate Similarity | 0.712 | NPC101719 |
Intermediate Similarity | 0.712 | NPC474926 |
Intermediate Similarity | 0.7109 | NPC255447 |
Intermediate Similarity | 0.7107 | NPC237420 |
Intermediate Similarity | 0.7107 | NPC310467 |
Intermediate Similarity | 0.7107 | NPC314992 |
Intermediate Similarity | 0.7087 | NPC473322 |
Intermediate Similarity | 0.7083 | NPC82963 |
Intermediate Similarity | 0.7083 | NPC2265 |
Intermediate Similarity | 0.708 | NPC275467 |
Intermediate Similarity | 0.708 | NPC224610 |
Intermediate Similarity | 0.708 | NPC113326 |
Intermediate Similarity | 0.708 | NPC194390 |
Intermediate Similarity | 0.708 | NPC88267 |
Intermediate Similarity | 0.7059 | NPC205652 |
Intermediate Similarity | 0.7054 | NPC318154 |
Intermediate Similarity | 0.7049 | NPC319950 |
Intermediate Similarity | 0.704 | NPC222466 |
Intermediate Similarity | 0.7037 | NPC471309 |
Intermediate Similarity | 0.7025 | NPC311737 |
Intermediate Similarity | 0.7025 | NPC38458 |
Intermediate Similarity | 0.7018 | NPC67043 |
Intermediate Similarity | 0.7016 | NPC27581 |
Intermediate Similarity | 0.7016 | NPC252878 |
Intermediate Similarity | 0.7 | NPC235421 |
Remote Similarity | 0.6992 | NPC239762 |
Remote Similarity | 0.6992 | NPC163392 |
Remote Similarity | 0.6992 | NPC478014 |
Remote Similarity | 0.6992 | NPC478015 |
Remote Similarity | 0.6992 | NPC478016 |
Remote Similarity | 0.6984 | NPC474479 |
Remote Similarity | 0.6977 | NPC130309 |
Remote Similarity | 0.697 | NPC127741 |
Remote Similarity | 0.6967 | NPC220698 |
Remote Similarity | 0.696 | NPC35996 |
Remote Similarity | 0.696 | NPC46427 |
Remote Similarity | 0.6957 | NPC274089 |
Remote Similarity | 0.6957 | NPC45033 |
Remote Similarity | 0.6957 | NPC191215 |
Remote Similarity | 0.6952 | NPC198747 |
Remote Similarity | 0.6944 | NPC265521 |
Remote Similarity | 0.6937 | NPC322598 |
Remote Similarity | 0.6917 | NPC471318 |
Remote Similarity | 0.6905 | NPC22746 |
Remote Similarity | 0.6899 | NPC200589 |
Remote Similarity | 0.6899 | NPC300315 |
Remote Similarity | 0.6899 | NPC325651 |
Remote Similarity | 0.6893 | NPC285773 |
Remote Similarity | 0.6887 | NPC12429 |
Remote Similarity | 0.6885 | NPC254088 |
Remote Similarity | 0.6875 | NPC199738 |
Remote Similarity | 0.6875 | NPC210950 |
Remote Similarity | 0.6875 | NPC319766 |
Remote Similarity | 0.687 | NPC476198 |
Remote Similarity | 0.6855 | NPC45777 |
Remote Similarity | 0.6855 | NPC477061 |
Remote Similarity | 0.6855 | NPC190663 |
Remote Similarity | 0.6847 | NPC472258 |
Remote Similarity | 0.6818 | NPC248283 |
Remote Similarity | 0.6818 | NPC256452 |
Remote Similarity | 0.681 | NPC473498 |
Remote Similarity | 0.6797 | NPC477937 |
Remote Similarity | 0.6794 | NPC246913 |
Remote Similarity | 0.6794 | NPC326966 |
Remote Similarity | 0.6794 | NPC325479 |
Remote Similarity | 0.6788 | NPC471680 |
Remote Similarity | 0.6769 | NPC478147 |
Remote Similarity | 0.6765 | NPC127343 |
Remote Similarity | 0.675 | NPC273814 |
Remote Similarity | 0.6746 | NPC160493 |
Remote Similarity | 0.6742 | NPC244866 |
Remote Similarity | 0.6742 | NPC287401 |
Remote Similarity | 0.6724 | NPC473418 |
Remote Similarity | 0.6721 | NPC317254 |
Remote Similarity | 0.672 | NPC80150 |
Remote Similarity | 0.672 | NPC27833 |
Remote Similarity | 0.672 | NPC476183 |
Remote Similarity | 0.6719 | NPC472414 |
Remote Similarity | 0.6716 | NPC471264 |
Remote Similarity | 0.6716 | NPC471265 |
Remote Similarity | 0.6698 | NPC203076 |
Remote Similarity | 0.6696 | NPC178902 |
Remote Similarity | 0.6696 | NPC178681 |
Remote Similarity | 0.6695 | NPC153690 |
Remote Similarity | 0.6694 | NPC474544 |
Remote Similarity | 0.6694 | NPC1986 |
Remote Similarity | 0.6691 | NPC16188 |
Remote Similarity | 0.6667 | NPC476184 |
Remote Similarity | 0.6667 | NPC476281 |
Remote Similarity | 0.6667 | NPC132636 |
Remote Similarity | 0.6667 | NPC246079 |
Remote Similarity | 0.6667 | NPC275410 |
Remote Similarity | 0.6667 | NPC231705 |
Remote Similarity | 0.6641 | NPC317758 |
Remote Similarity | 0.6639 | NPC470550 |
Remote Similarity | 0.6639 | NPC258056 |
Remote Similarity | 0.6636 | NPC322387 |
Remote Similarity | 0.6618 | NPC476259 |
Remote Similarity | 0.6614 | NPC474862 |
Remote Similarity | 0.6614 | NPC142577 |
Remote Similarity | 0.6593 | NPC68865 |
Remote Similarity | 0.6583 | NPC474149 |
Remote Similarity | 0.6574 | NPC477693 |
Remote Similarity | 0.6574 | NPC477704 |
Remote Similarity | 0.6574 | NPC329064 |
Remote Similarity | 0.6571 | NPC44830 |
Remote Similarity | 0.6569 | NPC476989 |
Remote Similarity | 0.6565 | NPC296712 |
Remote Similarity | 0.6565 | NPC71271 |
Remote Similarity | 0.6562 | NPC472415 |
Remote Similarity | 0.6562 | NPC476278 |
Remote Similarity | 0.6555 | NPC24101 |
Remote Similarity | 0.6555 | NPC96224 |
Remote Similarity | 0.6552 | NPC471310 |
Remote Similarity | 0.6547 | NPC209509 |
Remote Similarity | 0.6541 | NPC257390 |
Remote Similarity | 0.6532 | NPC188867 |
Remote Similarity | 0.6532 | NPC281686 |
Remote Similarity | 0.6532 | NPC106551 |
Remote Similarity | 0.6525 | NPC474973 |
Remote Similarity | 0.6525 | NPC130898 |
Remote Similarity | 0.6525 | NPC474804 |
Remote Similarity | 0.6522 | NPC214200 |
Remote Similarity | 0.6522 | NPC228400 |
Remote Similarity | 0.6522 | NPC469457 |
Remote Similarity | 0.6522 | NPC161069 |
Remote Similarity | 0.6522 | NPC468984 |
Remote Similarity | 0.6522 | NPC176226 |
Remote Similarity | 0.6512 | NPC476260 |
Remote Similarity | 0.6512 | NPC476241 |
Remote Similarity | 0.6508 | NPC283760 |
Remote Similarity | 0.6503 | NPC162104 |
Remote Similarity | 0.6503 | NPC300443 |
Remote Similarity | 0.65 | NPC108218 |
TTD   | DIB003642 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 246.10 |
ALogP   | -1.3084 |
MLogP   | 2.34 |
XLogP   | 2.831 |
HDA   | 5 |
HBD   | 2 |
Rotatable Bonds   | 5 |
TPSA   | 82.25 |
RO5 Violation   | 0 |