Drug ID:   | NPD5256 |
Drug Name:   | barucainide |
Molecular Formula:   | C22H30N2O2 |
Canonical SMILES:   | CC(NCCCCOc1c(C)nc(c2c1COC2)Cc1ccccc1)C |
Standard InCHI:   | InChI=1S/C22H30N2O2/c1-16(2)23-11-7-8-12-26-22-17(3)24-21(19-14-25-15-20(19)22)13-18-9-5-4-6-10-18/h4-6,9-10,16,23H,7-8,11-15H2,1-3H3 |
Standard InCHIKey:   | KXSKBNFNSAMNEZ-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 | 0.7845 | NPC283152 |
Intermediate Similarity | 0.7828 | NPC26679 |
Intermediate Similarity | 0.7802 | NPC472168 |
Intermediate Similarity | 0.7778 | NPC279401 |
Intermediate Similarity | 0.7778 | NPC79293 |
Intermediate Similarity | 0.7772 | NPC176127 |
Intermediate Similarity | 0.773 | NPC84478 |
Intermediate Similarity | 0.772 | NPC19872 |
Intermediate Similarity | 0.772 | NPC329747 |
Intermediate Similarity | 0.772 | NPC329793 |
Intermediate Similarity | 0.7717 | NPC474798 |
Intermediate Similarity | 0.77 | NPC471080 |
Intermediate Similarity | 0.77 | NPC469592 |
Intermediate Similarity | 0.7688 | NPC42591 |
Intermediate Similarity | 0.7684 | NPC475190 |
Intermediate Similarity | 0.7677 | NPC185782 |
Intermediate Similarity | 0.7668 | NPC128823 |
Intermediate Similarity | 0.766 | NPC242928 |
Intermediate Similarity | 0.7653 | NPC470930 |
Intermediate Similarity | 0.765 | NPC94157 |
Intermediate Similarity | 0.764 | NPC118511 |
Intermediate Similarity | 0.7638 | NPC219664 |
Intermediate Similarity | 0.7634 | NPC320394 |
Intermediate Similarity | 0.7626 | NPC475910 |
Intermediate Similarity | 0.7619 | NPC76748 |
Intermediate Similarity | 0.7614 | NPC472111 |
Intermediate Similarity | 0.7602 | NPC476138 |
Intermediate Similarity | 0.7602 | NPC245816 |
Intermediate Similarity | 0.7596 | NPC194724 |
Intermediate Similarity | 0.7592 | NPC307963 |
Intermediate Similarity | 0.7584 | NPC177404 |
Intermediate Similarity | 0.7579 | NPC92111 |
Intermediate Similarity | 0.7566 | NPC296527 |
Intermediate Similarity | 0.7565 | NPC267928 |
Intermediate Similarity | 0.7562 | NPC203168 |
Intermediate Similarity | 0.7561 | NPC132642 |
Intermediate Similarity | 0.7554 | NPC211997 |
Intermediate Similarity | 0.7549 | NPC469594 |
Intermediate Similarity | 0.7543 | NPC26872 |
Intermediate Similarity | 0.7542 | NPC263439 |
Intermediate Similarity | 0.7527 | NPC118776 |
Intermediate Similarity | 0.7527 | NPC470474 |
Intermediate Similarity | 0.7526 | NPC72211 |
Intermediate Similarity | 0.7525 | NPC476287 |
Intermediate Similarity | 0.7513 | NPC251090 |
Intermediate Similarity | 0.7513 | NPC66083 |
Intermediate Similarity | 0.75 | NPC134586 |
Intermediate Similarity | 0.75 | NPC288943 |
Intermediate Similarity | 0.75 | NPC469589 |
Intermediate Similarity | 0.75 | NPC180504 |
Intermediate Similarity | 0.7476 | NPC472099 |
Intermediate Similarity | 0.7475 | NPC285558 |
Intermediate Similarity | 0.7463 | NPC471304 |
Intermediate Similarity | 0.7461 | NPC43787 |
Intermediate Similarity | 0.7461 | NPC205934 |
Intermediate Similarity | 0.7451 | NPC8022 |
Intermediate Similarity | 0.7451 | NPC470799 |
Intermediate Similarity | 0.7451 | NPC288349 |
Intermediate Similarity | 0.7449 | NPC176538 |
Intermediate Similarity | 0.7449 | NPC315957 |
Intermediate Similarity | 0.7437 | NPC476106 |
Intermediate Similarity | 0.743 | NPC63338 |
Intermediate Similarity | 0.743 | NPC324203 |
Intermediate Similarity | 0.743 | NPC322976 |
Intermediate Similarity | 0.7424 | NPC475774 |
Intermediate Similarity | 0.7424 | NPC162484 |
Intermediate Similarity | 0.7423 | NPC13880 |
Intermediate Similarity | 0.7423 | NPC70259 |
Intermediate Similarity | 0.7416 | NPC26850 |
Intermediate Similarity | 0.7411 | NPC232727 |
Intermediate Similarity | 0.7406 | NPC475253 |
Intermediate Similarity | 0.7398 | NPC18487 |
Intermediate Similarity | 0.7396 | NPC469390 |
Intermediate Similarity | 0.7393 | NPC314954 |
Intermediate Similarity | 0.7374 | NPC66815 |
Intermediate Similarity | 0.7371 | NPC469554 |
Intermediate Similarity | 0.7366 | NPC148183 |
Intermediate Similarity | 0.7366 | NPC152768 |
Intermediate Similarity | 0.7358 | NPC133140 |
Intermediate Similarity | 0.7358 | NPC195268 |
Intermediate Similarity | 0.7353 | NPC478074 |
Intermediate Similarity | 0.7337 | NPC223427 |
Intermediate Similarity | 0.7327 | NPC209769 |
Intermediate Similarity | 0.7323 | NPC267423 |
Intermediate Similarity | 0.7323 | NPC476044 |
Intermediate Similarity | 0.7318 | NPC132680 |
Intermediate Similarity | 0.7318 | NPC269919 |
Intermediate Similarity | 0.7311 | NPC476997 |
Intermediate Similarity | 0.7304 | NPC472098 |
Intermediate Similarity | 0.7296 | NPC70956 |
Intermediate Similarity | 0.7296 | NPC243834 |
Intermediate Similarity | 0.7295 | NPC96321 |
Intermediate Similarity | 0.7292 | NPC110741 |
Intermediate Similarity | 0.7291 | NPC199667 |
Intermediate Similarity | 0.7286 | NPC291535 |
Intermediate Similarity | 0.7286 | NPC475085 |
Intermediate Similarity | 0.7286 | NPC475112 |
Intermediate Similarity | 0.7282 | NPC131017 |
Intermediate Similarity | 0.7277 | NPC476998 |
Intermediate Similarity | 0.7277 | NPC61350 |
Intermediate Similarity | 0.7277 | NPC476996 |
Intermediate Similarity | 0.7273 | NPC249040 |
Intermediate Similarity | 0.7268 | NPC280964 |
Intermediate Similarity | 0.7268 | NPC114335 |
Intermediate Similarity | 0.7268 | NPC162530 |
Intermediate Similarity | 0.7268 | NPC141915 |
Intermediate Similarity | 0.7264 | NPC473185 |
Intermediate Similarity | 0.7263 | NPC62069 |
Intermediate Similarity | 0.7256 | NPC329631 |
Intermediate Similarity | 0.7255 | NPC208284 |
Intermediate Similarity | 0.7246 | NPC305984 |
Intermediate Similarity | 0.7245 | NPC473053 |
Intermediate Similarity | 0.7243 | NPC476999 |
Intermediate Similarity | 0.7241 | NPC473181 |
Intermediate Similarity | 0.7236 | NPC470586 |
Intermediate Similarity | 0.7231 | NPC84853 |
Intermediate Similarity | 0.723 | NPC476994 |
Intermediate Similarity | 0.722 | NPC473180 |
Intermediate Similarity | 0.722 | NPC264176 |
Intermediate Similarity | 0.7214 | NPC164374 |
Intermediate Similarity | 0.7214 | NPC137929 |
Intermediate Similarity | 0.7212 | NPC131885 |
Intermediate Similarity | 0.7212 | NPC473041 |
Intermediate Similarity | 0.7212 | NPC303658 |
Intermediate Similarity | 0.7209 | NPC101543 |
Intermediate Similarity | 0.7207 | NPC63562 |
Intermediate Similarity | 0.7206 | NPC123976 |
Intermediate Similarity | 0.7206 | NPC11464 |
Intermediate Similarity | 0.7206 | NPC167860 |
Intermediate Similarity | 0.7198 | NPC170114 |
Intermediate Similarity | 0.7192 | NPC287208 |
Intermediate Similarity | 0.719 | NPC310118 |
Intermediate Similarity | 0.7189 | NPC256828 |
Intermediate Similarity | 0.7186 | NPC214428 |
Intermediate Similarity | 0.7186 | NPC477019 |
Intermediate Similarity | 0.7178 | NPC304183 |
Intermediate Similarity | 0.7177 | NPC473179 |
Intermediate Similarity | 0.7173 | NPC284678 |
Intermediate Similarity | 0.7166 | NPC312872 |
Intermediate Similarity | 0.7157 | NPC201697 |
Intermediate Similarity | 0.7156 | NPC280272 |
Intermediate Similarity | 0.7151 | NPC158129 |
Intermediate Similarity | 0.715 | NPC470549 |
Intermediate Similarity | 0.7143 | NPC471598 |
Intermediate Similarity | 0.7143 | NPC289786 |
Intermediate Similarity | 0.7143 | NPC477533 |
Intermediate Similarity | 0.7129 | NPC274291 |
Intermediate Similarity | 0.7129 | NPC264166 |
Intermediate Similarity | 0.7129 | NPC47059 |
Intermediate Similarity | 0.7129 | NPC165349 |
Intermediate Similarity | 0.7129 | NPC118832 |
Intermediate Similarity | 0.7129 | NPC329708 |
Intermediate Similarity | 0.7122 | NPC290689 |
Intermediate Similarity | 0.7121 | NPC224928 |
Intermediate Similarity | 0.7112 | NPC259545 |
Intermediate Similarity | 0.711 | NPC280853 |
Intermediate Similarity | 0.7108 | NPC476465 |
Intermediate Similarity | 0.7105 | NPC168486 |
Intermediate Similarity | 0.7105 | NPC222592 |
Intermediate Similarity | 0.7103 | NPC110151 |
Intermediate Similarity | 0.7101 | NPC39500 |
Intermediate Similarity | 0.7101 | NPC266931 |
Intermediate Similarity | 0.71 | NPC11017 |
Intermediate Similarity | 0.71 | NPC121772 |
Intermediate Similarity | 0.7098 | NPC204385 |
Intermediate Similarity | 0.7095 | NPC213530 |
Intermediate Similarity | 0.7095 | NPC193267 |
Intermediate Similarity | 0.7095 | NPC153769 |
Intermediate Similarity | 0.7089 | NPC21638 |
Intermediate Similarity | 0.7087 | NPC187501 |
Intermediate Similarity | 0.7079 | NPC469440 |
Intermediate Similarity | 0.7079 | NPC317572 |
Intermediate Similarity | 0.7078 | NPC184680 |
Intermediate Similarity | 0.7069 | NPC285016 |
Intermediate Similarity | 0.7069 | NPC245657 |
Intermediate Similarity | 0.7068 | NPC161887 |
Intermediate Similarity | 0.7065 | NPC31930 |
Intermediate Similarity | 0.7064 | NPC39370 |
Intermediate Similarity | 0.7059 | NPC193777 |
Intermediate Similarity | 0.7053 | NPC48353 |
Intermediate Similarity | 0.7053 | NPC72980 |
Intermediate Similarity | 0.7053 | NPC316981 |
Intermediate Similarity | 0.7053 | NPC232340 |
Intermediate Similarity | 0.7052 | NPC471596 |
Intermediate Similarity | 0.7051 | NPC473186 |
Intermediate Similarity | 0.705 | NPC4071 |
Intermediate Similarity | 0.705 | NPC476578 |
Intermediate Similarity | 0.705 | NPC287437 |
Intermediate Similarity | 0.705 | NPC476582 |
Intermediate Similarity | 0.7045 | NPC470785 |
Intermediate Similarity | 0.7044 | NPC36229 |
Intermediate Similarity | 0.7044 | NPC476581 |
Intermediate Similarity | 0.7044 | NPC16452 |
Intermediate Similarity | 0.7043 | NPC1527 |
Intermediate Similarity | 0.7043 | NPC44161 |
Intermediate Similarity | 0.7039 | NPC5145 |
Intermediate Similarity | 0.7039 | NPC269367 |
Intermediate Similarity | 0.7031 | NPC472110 |
Intermediate Similarity | 0.7031 | NPC472109 |
Intermediate Similarity | 0.703 | NPC295898 |
TTD   | DIB010897 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 354.23 |
ALogP   | -0.4453 |
MLogP   | 3.44 |
XLogP   | 5.406 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 12 |
TPSA   | 43.38 |
RO5 Violation   | 1 |