Drug ID:   | NPD4111 |
Drug Name:   | AIKO-150 |
Molecular Formula:   | C20H25NO4 |
Canonical SMILES:   | O[C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O |
Standard InCHI:   | InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1 |
Standard InCHIKey:   | JLVNEHKORQFVQJ-PYIJOLGTSA-N |
Max Developmental Stage:   | Phase 1 |
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 | 0.9128 | NPC97086 |
High Similarity | 0.9031 | NPC243483 |
High Similarity | 0.9031 | NPC67346 |
High Similarity | 0.9031 | NPC232533 |
High Similarity | 0.8934 | NPC43069 |
High Similarity | 0.8934 | NPC140577 |
High Similarity | 0.88 | NPC126211 |
High Similarity | 0.8693 | NPC201055 |
High Similarity | 0.8693 | NPC64576 |
High Similarity | 0.8693 | NPC254045 |
High Similarity | 0.8693 | NPC151470 |
High Similarity | 0.8663 | NPC157958 |
High Similarity | 0.8629 | NPC174783 |
High Similarity | 0.8507 | NPC311781 |
Intermediate Similarity | 0.8492 | NPC66909 |
Intermediate Similarity | 0.8182 | NPC214629 |
Intermediate Similarity | 0.803 | NPC305847 |
Intermediate Similarity | 0.803 | NPC298339 |
Intermediate Similarity | 0.802 | NPC196231 |
Intermediate Similarity | 0.799 | NPC302449 |
Intermediate Similarity | 0.794 | NPC115906 |
Intermediate Similarity | 0.7933 | NPC286135 |
Intermediate Similarity | 0.7871 | NPC162694 |
Intermediate Similarity | 0.782 | NPC80472 |
Intermediate Similarity | 0.7805 | NPC94499 |
Intermediate Similarity | 0.7762 | NPC244191 |
Intermediate Similarity | 0.774 | NPC293624 |
Intermediate Similarity | 0.774 | NPC83019 |
Intermediate Similarity | 0.7692 | NPC204580 |
Intermediate Similarity | 0.7644 | NPC33256 |
Intermediate Similarity | 0.7608 | NPC279665 |
Intermediate Similarity | 0.7585 | NPC240808 |
Intermediate Similarity | 0.757 | NPC476500 |
Intermediate Similarity | 0.7525 | NPC124657 |
Intermediate Similarity | 0.7525 | NPC35680 |
Intermediate Similarity | 0.7524 | NPC8927 |
Intermediate Similarity | 0.7511 | NPC82056 |
Intermediate Similarity | 0.7467 | NPC316292 |
Intermediate Similarity | 0.7463 | NPC129578 |
Intermediate Similarity | 0.7445 | NPC315914 |
Intermediate Similarity | 0.744 | NPC246153 |
Intermediate Similarity | 0.744 | NPC228209 |
Intermediate Similarity | 0.7421 | NPC38964 |
Intermediate Similarity | 0.7419 | NPC106840 |
Intermediate Similarity | 0.7419 | NPC476495 |
Intermediate Similarity | 0.7419 | NPC94687 |
Intermediate Similarity | 0.7415 | NPC478050 |
Intermediate Similarity | 0.7404 | NPC141440 |
Intermediate Similarity | 0.7387 | NPC3375 |
Intermediate Similarity | 0.7387 | NPC255607 |
Intermediate Similarity | 0.7383 | NPC316164 |
Intermediate Similarity | 0.738 | NPC211215 |
Intermediate Similarity | 0.7379 | NPC221820 |
Intermediate Similarity | 0.7373 | NPC326895 |
Intermediate Similarity | 0.7373 | NPC314596 |
Intermediate Similarity | 0.7356 | NPC240508 |
Intermediate Similarity | 0.7343 | NPC476273 |
Intermediate Similarity | 0.7343 | NPC104682 |
Intermediate Similarity | 0.734 | NPC213416 |
Intermediate Similarity | 0.734 | NPC288813 |
Intermediate Similarity | 0.7336 | NPC474427 |
Intermediate Similarity | 0.733 | NPC315253 |
Intermediate Similarity | 0.7327 | NPC263212 |
Intermediate Similarity | 0.7324 | NPC70290 |
Intermediate Similarity | 0.7324 | NPC215098 |
Intermediate Similarity | 0.7324 | NPC46744 |
Intermediate Similarity | 0.7324 | NPC73020 |
Intermediate Similarity | 0.7324 | NPC14622 |
Intermediate Similarity | 0.7324 | NPC124302 |
Intermediate Similarity | 0.7321 | NPC476170 |
Intermediate Similarity | 0.7317 | NPC309692 |
Intermediate Similarity | 0.7308 | NPC295531 |
Intermediate Similarity | 0.7306 | NPC476496 |
Intermediate Similarity | 0.7306 | NPC46990 |
Intermediate Similarity | 0.7304 | NPC472276 |
Intermediate Similarity | 0.7304 | NPC329969 |
Intermediate Similarity | 0.7304 | NPC131866 |
Intermediate Similarity | 0.7295 | NPC23553 |
Intermediate Similarity | 0.7295 | NPC77179 |
Intermediate Similarity | 0.7291 | NPC232936 |
Intermediate Similarity | 0.7291 | NPC150131 |
Intermediate Similarity | 0.7277 | NPC475713 |
Intermediate Similarity | 0.7277 | NPC472277 |
Intermediate Similarity | 0.7277 | NPC474432 |
Intermediate Similarity | 0.7269 | NPC202771 |
Intermediate Similarity | 0.7269 | NPC2173 |
Intermediate Similarity | 0.7269 | NPC328700 |
Intermediate Similarity | 0.7269 | NPC119818 |
Intermediate Similarity | 0.7268 | NPC121333 |
Intermediate Similarity | 0.726 | NPC244903 |
Intermediate Similarity | 0.7257 | NPC44040 |
Intermediate Similarity | 0.7256 | NPC314100 |
Intermediate Similarity | 0.7256 | NPC226652 |
Intermediate Similarity | 0.7256 | NPC72788 |
Intermediate Similarity | 0.7256 | NPC120671 |
Intermediate Similarity | 0.7255 | NPC152477 |
Intermediate Similarity | 0.7255 | NPC165456 |
Intermediate Similarity | 0.725 | NPC472962 |
Intermediate Similarity | 0.725 | NPC472961 |
Intermediate Similarity | 0.7248 | NPC475768 |
Intermediate Similarity | 0.7248 | NPC314946 |
Intermediate Similarity | 0.7241 | NPC235610 |
Intermediate Similarity | 0.7241 | NPC477517 |
Intermediate Similarity | 0.7241 | NPC170245 |
Intermediate Similarity | 0.7241 | NPC191012 |
Intermediate Similarity | 0.7241 | NPC185031 |
Intermediate Similarity | 0.7238 | NPC469437 |
Intermediate Similarity | 0.7236 | NPC226428 |
Intermediate Similarity | 0.7236 | NPC475780 |
Intermediate Similarity | 0.7233 | NPC310794 |
Intermediate Similarity | 0.7233 | NPC475080 |
Intermediate Similarity | 0.7228 | NPC205265 |
Intermediate Similarity | 0.7228 | NPC124038 |
Intermediate Similarity | 0.7228 | NPC476931 |
Intermediate Similarity | 0.7228 | NPC475985 |
Intermediate Similarity | 0.7228 | NPC476822 |
Intermediate Similarity | 0.7228 | NPC18100 |
Intermediate Similarity | 0.7228 | NPC472281 |
Intermediate Similarity | 0.7228 | NPC475055 |
Intermediate Similarity | 0.7225 | NPC170203 |
Intermediate Similarity | 0.722 | NPC313717 |
Intermediate Similarity | 0.722 | NPC315306 |
Intermediate Similarity | 0.722 | NPC279209 |
Intermediate Similarity | 0.722 | NPC102277 |
Intermediate Similarity | 0.7214 | NPC35345 |
Intermediate Similarity | 0.7212 | NPC246877 |
Intermediate Similarity | 0.7206 | NPC227683 |
Intermediate Similarity | 0.7206 | NPC476306 |
Intermediate Similarity | 0.7206 | NPC117854 |
Intermediate Similarity | 0.7206 | NPC6588 |
Intermediate Similarity | 0.7206 | NPC477154 |
Intermediate Similarity | 0.7206 | NPC193222 |
Intermediate Similarity | 0.7198 | NPC99179 |
Intermediate Similarity | 0.7192 | NPC62261 |
Intermediate Similarity | 0.7192 | NPC224280 |
Intermediate Similarity | 0.7192 | NPC108433 |
Intermediate Similarity | 0.7192 | NPC473286 |
Intermediate Similarity | 0.7192 | NPC326520 |
Intermediate Similarity | 0.7192 | NPC21016 |
Intermediate Similarity | 0.7192 | NPC234052 |
Intermediate Similarity | 0.7192 | NPC146584 |
Intermediate Similarity | 0.719 | NPC182693 |
Intermediate Similarity | 0.7184 | NPC472620 |
Intermediate Similarity | 0.7184 | NPC118128 |
Intermediate Similarity | 0.7178 | NPC472964 |
Intermediate Similarity | 0.7177 | NPC475566 |
Intermediate Similarity | 0.7172 | NPC323443 |
Intermediate Similarity | 0.7172 | NPC180756 |
Intermediate Similarity | 0.7171 | NPC242395 |
Intermediate Similarity | 0.717 | NPC226708 |
Intermediate Similarity | 0.7164 | NPC472902 |
Intermediate Similarity | 0.7163 | NPC473562 |
Intermediate Similarity | 0.7163 | NPC98943 |
Intermediate Similarity | 0.7157 | NPC173292 |
Intermediate Similarity | 0.7157 | NPC128293 |
Intermediate Similarity | 0.7157 | NPC62444 |
Intermediate Similarity | 0.7157 | NPC476056 |
Intermediate Similarity | 0.7157 | NPC43319 |
Intermediate Similarity | 0.715 | NPC60848 |
Intermediate Similarity | 0.715 | NPC471969 |
Intermediate Similarity | 0.7143 | NPC329669 |
Intermediate Similarity | 0.7143 | NPC208120 |
Intermediate Similarity | 0.7143 | NPC472278 |
Intermediate Similarity | 0.7143 | NPC18306 |
Intermediate Similarity | 0.7143 | NPC186686 |
Intermediate Similarity | 0.7143 | NPC472625 |
Intermediate Similarity | 0.7143 | NPC173587 |
Intermediate Similarity | 0.7143 | NPC473313 |
Intermediate Similarity | 0.7143 | NPC220313 |
Intermediate Similarity | 0.7143 | NPC284842 |
Intermediate Similarity | 0.7136 | NPC180901 |
Intermediate Similarity | 0.7136 | NPC300757 |
Intermediate Similarity | 0.7136 | NPC101107 |
Intermediate Similarity | 0.713 | NPC267414 |
Intermediate Similarity | 0.713 | NPC207239 |
Intermediate Similarity | 0.7129 | NPC475783 |
Intermediate Similarity | 0.7129 | NPC472906 |
Intermediate Similarity | 0.7129 | NPC248642 |
Intermediate Similarity | 0.7129 | NPC478222 |
Intermediate Similarity | 0.7129 | NPC308992 |
Intermediate Similarity | 0.7129 | NPC476929 |
Intermediate Similarity | 0.7129 | NPC173137 |
Intermediate Similarity | 0.7124 | NPC316368 |
Intermediate Similarity | 0.7124 | NPC284236 |
Intermediate Similarity | 0.7122 | NPC283041 |
Intermediate Similarity | 0.7122 | NPC474024 |
Intermediate Similarity | 0.7122 | NPC126204 |
Intermediate Similarity | 0.7122 | NPC473094 |
Intermediate Similarity | 0.7122 | NPC218226 |
Intermediate Similarity | 0.7122 | NPC247973 |
Intermediate Similarity | 0.7122 | NPC186392 |
Intermediate Similarity | 0.7116 | NPC24228 |
Intermediate Similarity | 0.7115 | NPC27887 |
Intermediate Similarity | 0.7115 | NPC287243 |
Intermediate Similarity | 0.7115 | NPC294149 |
Intermediate Similarity | 0.7115 | NPC469973 |
Intermediate Similarity | 0.7114 | NPC477410 |
Intermediate Similarity | 0.7114 | NPC55738 |
Intermediate Similarity | 0.7109 | NPC214116 |
Intermediate Similarity | 0.7108 | NPC102372 |
TTD   | DIB015545 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 343.18 |
ALogP   | -1.3512 |
MLogP   | 3.11 |
XLogP   | 0.194 |
HDA   | 5 |
HBD   | 3 |
Rotatable Bonds   | 5 |
TPSA   | 73.16 |
RO5 Violation   | 0 |