Drug ID:   | NPD6770 |
Drug Name:   | Barnidipine |
Molecular Formula:   | C27H29N3O6 |
Canonical SMILES:   | COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)O[C@H]1CCN(C1)Cc1ccccc1)C |
Standard InCHI:   | InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1 |
Standard InCHIKey:   | VXMOONUMYLCFJD-DHLKQENFSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | DrugBank |
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 | 0.8028 | NPC477979 |
Intermediate Similarity | 0.799 | NPC191310 |
Intermediate Similarity | 0.7943 | NPC132539 |
Intermediate Similarity | 0.7897 | NPC472291 |
Intermediate Similarity | 0.787 | NPC312645 |
Intermediate Similarity | 0.7854 | NPC220151 |
Intermediate Similarity | 0.7854 | NPC19692 |
Intermediate Similarity | 0.7837 | NPC199851 |
Intermediate Similarity | 0.7837 | NPC128265 |
Intermediate Similarity | 0.7837 | NPC254240 |
Intermediate Similarity | 0.7837 | NPC312870 |
Intermediate Similarity | 0.7837 | NPC294909 |
Intermediate Similarity | 0.7772 | NPC160381 |
Intermediate Similarity | 0.7767 | NPC118940 |
Intermediate Similarity | 0.7756 | NPC55493 |
Intermediate Similarity | 0.7731 | NPC89508 |
Intermediate Similarity | 0.7718 | NPC81802 |
Intermediate Similarity | 0.7718 | NPC247735 |
Intermediate Similarity | 0.7718 | NPC472210 |
Intermediate Similarity | 0.7718 | NPC269886 |
Intermediate Similarity | 0.7718 | NPC472295 |
Intermediate Similarity | 0.7696 | NPC196251 |
Intermediate Similarity | 0.7696 | NPC102338 |
Intermediate Similarity | 0.7696 | NPC111602 |
Intermediate Similarity | 0.7696 | NPC63199 |
Intermediate Similarity | 0.7674 | NPC123839 |
Intermediate Similarity | 0.7667 | NPC214428 |
Intermediate Similarity | 0.7653 | NPC313345 |
Intermediate Similarity | 0.7653 | NPC313796 |
Intermediate Similarity | 0.7653 | NPC314855 |
Intermediate Similarity | 0.7653 | NPC315638 |
Intermediate Similarity | 0.7653 | NPC277350 |
Intermediate Similarity | 0.7644 | NPC245916 |
Intermediate Similarity | 0.7623 | NPC21638 |
Intermediate Similarity | 0.7617 | NPC315545 |
Intermediate Similarity | 0.7617 | NPC314297 |
Intermediate Similarity | 0.7596 | NPC474121 |
Intermediate Similarity | 0.7593 | NPC314834 |
Intermediate Similarity | 0.7581 | NPC266249 |
Intermediate Similarity | 0.758 | NPC152768 |
Intermediate Similarity | 0.758 | NPC148183 |
Intermediate Similarity | 0.758 | NPC36405 |
Intermediate Similarity | 0.756 | NPC472293 |
Intermediate Similarity | 0.7559 | NPC165599 |
Intermediate Similarity | 0.7536 | NPC138370 |
Intermediate Similarity | 0.7536 | NPC472297 |
Intermediate Similarity | 0.7536 | NPC472296 |
Intermediate Similarity | 0.7533 | NPC474688 |
Intermediate Similarity | 0.7522 | NPC33949 |
Intermediate Similarity | 0.7512 | NPC162730 |
Intermediate Similarity | 0.7489 | NPC221100 |
Intermediate Similarity | 0.7489 | NPC234078 |
Intermediate Similarity | 0.7488 | NPC329858 |
Intermediate Similarity | 0.7478 | NPC57453 |
Intermediate Similarity | 0.7465 | NPC471944 |
Intermediate Similarity | 0.7454 | NPC244741 |
Intermediate Similarity | 0.7453 | NPC241024 |
Intermediate Similarity | 0.7453 | NPC103361 |
Intermediate Similarity | 0.7453 | NPC123395 |
Intermediate Similarity | 0.7442 | NPC314648 |
Intermediate Similarity | 0.743 | NPC474116 |
Intermediate Similarity | 0.7429 | NPC135950 |
Intermediate Similarity | 0.7424 | NPC475720 |
Intermediate Similarity | 0.7424 | NPC474192 |
Intermediate Similarity | 0.7416 | NPC472113 |
Intermediate Similarity | 0.7416 | NPC472292 |
Intermediate Similarity | 0.7404 | NPC314333 |
Intermediate Similarity | 0.7404 | NPC472112 |
Intermediate Similarity | 0.7399 | NPC52254 |
Intermediate Similarity | 0.7393 | NPC472116 |
Intermediate Similarity | 0.7382 | NPC475816 |
Intermediate Similarity | 0.738 | NPC474701 |
Intermediate Similarity | 0.7379 | NPC282103 |
Intermediate Similarity | 0.7378 | NPC477788 |
Intermediate Similarity | 0.7366 | NPC472099 |
Intermediate Similarity | 0.7364 | NPC475778 |
Intermediate Similarity | 0.7364 | NPC473493 |
Intermediate Similarity | 0.7358 | NPC141454 |
Intermediate Similarity | 0.7354 | NPC82070 |
Intermediate Similarity | 0.7354 | NPC473041 |
Intermediate Similarity | 0.7354 | NPC96321 |
Intermediate Similarity | 0.7353 | NPC469896 |
Intermediate Similarity | 0.7352 | NPC234999 |
Intermediate Similarity | 0.735 | NPC475844 |
Intermediate Similarity | 0.7345 | NPC475271 |
Intermediate Similarity | 0.7325 | NPC478078 |
Intermediate Similarity | 0.7316 | NPC473105 |
Intermediate Similarity | 0.7311 | NPC102592 |
Intermediate Similarity | 0.7311 | NPC79356 |
Intermediate Similarity | 0.7301 | NPC144452 |
Intermediate Similarity | 0.7294 | NPC4687 |
Intermediate Similarity | 0.7294 | NPC243850 |
Intermediate Similarity | 0.7293 | NPC311906 |
Intermediate Similarity | 0.7291 | NPC84347 |
Intermediate Similarity | 0.7281 | NPC185742 |
Intermediate Similarity | 0.7281 | NPC475847 |
Intermediate Similarity | 0.7273 | NPC175474 |
Intermediate Similarity | 0.7269 | NPC250807 |
Intermediate Similarity | 0.7269 | NPC229893 |
Intermediate Similarity | 0.7269 | NPC57797 |
Intermediate Similarity | 0.7265 | NPC85702 |
Intermediate Similarity | 0.726 | NPC39679 |
Intermediate Similarity | 0.7257 | NPC280799 |
Intermediate Similarity | 0.7252 | NPC39500 |
Intermediate Similarity | 0.7249 | NPC477787 |
Intermediate Similarity | 0.7249 | NPC328186 |
Intermediate Similarity | 0.7249 | NPC228377 |
Intermediate Similarity | 0.7249 | NPC122968 |
Intermediate Similarity | 0.7248 | NPC300156 |
Intermediate Similarity | 0.7245 | NPC36836 |
Intermediate Similarity | 0.7245 | NPC63370 |
Intermediate Similarity | 0.7243 | NPC67288 |
Intermediate Similarity | 0.7237 | NPC473850 |
Intermediate Similarity | 0.7235 | NPC317572 |
Intermediate Similarity | 0.7229 | NPC316841 |
Intermediate Similarity | 0.7229 | NPC260434 |
Intermediate Similarity | 0.7228 | NPC249614 |
Intermediate Similarity | 0.7217 | NPC66777 |
Intermediate Similarity | 0.7217 | NPC274640 |
Intermediate Similarity | 0.7217 | NPC471762 |
Intermediate Similarity | 0.7217 | NPC192306 |
Intermediate Similarity | 0.7212 | NPC323969 |
Intermediate Similarity | 0.7202 | NPC478083 |
Intermediate Similarity | 0.7193 | NPC51388 |
Intermediate Similarity | 0.719 | NPC221873 |
Intermediate Similarity | 0.7188 | NPC469928 |
Intermediate Similarity | 0.7188 | NPC476114 |
Intermediate Similarity | 0.7188 | NPC330009 |
Intermediate Similarity | 0.7184 | NPC191489 |
Intermediate Similarity | 0.7176 | NPC313985 |
Intermediate Similarity | 0.7176 | NPC49196 |
Intermediate Similarity | 0.7176 | NPC195461 |
Intermediate Similarity | 0.7176 | NPC79129 |
Intermediate Similarity | 0.7176 | NPC249150 |
Intermediate Similarity | 0.7176 | NPC81654 |
Intermediate Similarity | 0.7174 | NPC157931 |
Intermediate Similarity | 0.7174 | NPC146824 |
Intermediate Similarity | 0.7169 | NPC238457 |
Intermediate Similarity | 0.7168 | NPC74360 |
Intermediate Similarity | 0.7163 | NPC52557 |
Intermediate Similarity | 0.7162 | NPC87413 |
Intermediate Similarity | 0.7156 | NPC472285 |
Intermediate Similarity | 0.7156 | NPC469489 |
Intermediate Similarity | 0.7156 | NPC169402 |
Intermediate Similarity | 0.7155 | NPC292416 |
Intermediate Similarity | 0.7155 | NPC473689 |
Intermediate Similarity | 0.7155 | NPC267853 |
Intermediate Similarity | 0.7143 | NPC475362 |
Intermediate Similarity | 0.7143 | NPC4421 |
Intermediate Similarity | 0.7143 | NPC118228 |
Intermediate Similarity | 0.7137 | NPC225279 |
Intermediate Similarity | 0.7137 | NPC39370 |
Intermediate Similarity | 0.7137 | NPC100734 |
Intermediate Similarity | 0.7137 | NPC316411 |
Intermediate Similarity | 0.7137 | NPC315634 |
Intermediate Similarity | 0.7137 | NPC165964 |
Intermediate Similarity | 0.7137 | NPC475406 |
Intermediate Similarity | 0.7137 | NPC182222 |
Intermediate Similarity | 0.7137 | NPC88923 |
Intermediate Similarity | 0.7136 | NPC249583 |
Intermediate Similarity | 0.7136 | NPC474905 |
Intermediate Similarity | 0.7131 | NPC148889 |
Intermediate Similarity | 0.713 | NPC473506 |
Intermediate Similarity | 0.713 | NPC323551 |
Intermediate Similarity | 0.713 | NPC280473 |
Intermediate Similarity | 0.7129 | NPC470894 |
Intermediate Similarity | 0.7129 | NPC133003 |
Intermediate Similarity | 0.7124 | NPC6576 |
Intermediate Similarity | 0.7124 | NPC75600 |
Intermediate Similarity | 0.7124 | NPC184408 |
Intermediate Similarity | 0.7124 | NPC473089 |
Intermediate Similarity | 0.7124 | NPC473115 |
Intermediate Similarity | 0.7124 | NPC281049 |
Intermediate Similarity | 0.7124 | NPC244897 |
Intermediate Similarity | 0.7124 | NPC319880 |
Intermediate Similarity | 0.7124 | NPC473186 |
Intermediate Similarity | 0.7124 | NPC158020 |
Intermediate Similarity | 0.7124 | NPC244839 |
Intermediate Similarity | 0.7124 | NPC212768 |
Intermediate Similarity | 0.7124 | NPC320324 |
Intermediate Similarity | 0.7123 | NPC289086 |
Intermediate Similarity | 0.7118 | NPC76565 |
Intermediate Similarity | 0.7117 | NPC471304 |
Intermediate Similarity | 0.7111 | NPC74969 |
Intermediate Similarity | 0.7107 | NPC473800 |
Intermediate Similarity | 0.7106 | NPC38959 |
Intermediate Similarity | 0.7106 | NPC327904 |
Intermediate Similarity | 0.7104 | NPC470280 |
Intermediate Similarity | 0.71 | NPC475600 |
Intermediate Similarity | 0.71 | NPC476110 |
Intermediate Similarity | 0.71 | NPC475631 |
Intermediate Similarity | 0.71 | NPC87152 |
Intermediate Similarity | 0.7098 | NPC51008 |
Intermediate Similarity | 0.7098 | NPC41724 |
Intermediate Similarity | 0.7094 | NPC284888 |
Intermediate Similarity | 0.7094 | NPC237702 |
Intermediate Similarity | 0.7091 | NPC45190 |
Intermediate Similarity | 0.7091 | NPC82053 |
Intermediate Similarity | 0.7087 | NPC475137 |
Intermediate Similarity | 0.7087 | NPC475498 |
TTD   | |
DrugBank   | DB09227 |
ChEMBL   | CHEMBL2103761 |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | 135793 |
CAS Number   | 104713-75-9 |
Molecular Weight   | 491.21 |
ALogP   | 0.4652 |
MLogP   | 3.44 |
XLogP   | 6.856 |
HDA   | 6 |
HBD   | 1 |
Rotatable Bonds   | 13 |
TPSA   | 114.77 |
RO5 Violation   | 1 |