Drug ID:   | NPD4534 |
Drug Name:   | BM-13.1180 |
Molecular Formula:   | C21H25ClO3 |
Canonical SMILES:   | OC(=O)C(Oc1ccc(cc1)C(C)(C)C)CCCc1ccc(cc1)Cl |
Standard InCHI:   | InChI=1S/C21H25ClO3/c1-21(2,3)16-9-13-18(14-10-16)25-19(20(23)24)6-4-5-15-7-11-17(22)12-8-15/h7-14,19H,4-6H2,1-3H3,(H,23,24) |
Standard InCHIKey:   | CUDNHZMBOHDPIO-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 | 0.8014 | NPC86087 |
Intermediate Similarity | 0.797 | NPC51345 |
Intermediate Similarity | 0.7887 | NPC241354 |
Intermediate Similarity | 0.7852 | NPC182475 |
Intermediate Similarity | 0.7762 | NPC473247 |
Intermediate Similarity | 0.774 | NPC176814 |
Intermediate Similarity | 0.774 | NPC4982 |
Intermediate Similarity | 0.774 | NPC68779 |
Intermediate Similarity | 0.774 | NPC5310 |
Intermediate Similarity | 0.774 | NPC300776 |
Intermediate Similarity | 0.7718 | NPC288452 |
Intermediate Similarity | 0.7718 | NPC289690 |
Intermediate Similarity | 0.7714 | NPC320287 |
Intermediate Similarity | 0.7714 | NPC14141 |
Intermediate Similarity | 0.7708 | NPC475102 |
Intermediate Similarity | 0.7692 | NPC226661 |
Intermediate Similarity | 0.7687 | NPC109241 |
Intermediate Similarity | 0.7651 | NPC284409 |
Intermediate Similarity | 0.7635 | NPC71638 |
Intermediate Similarity | 0.7635 | NPC64230 |
Intermediate Similarity | 0.7632 | NPC304956 |
Intermediate Similarity | 0.7632 | NPC160378 |
Intermediate Similarity | 0.7622 | NPC223807 |
Intermediate Similarity | 0.7616 | NPC253481 |
Intermediate Similarity | 0.7616 | NPC253722 |
Intermediate Similarity | 0.7616 | NPC31751 |
Intermediate Similarity | 0.7609 | NPC163036 |
Intermediate Similarity | 0.7609 | NPC234956 |
Intermediate Similarity | 0.7609 | NPC264976 |
Intermediate Similarity | 0.7606 | NPC3221 |
Intermediate Similarity | 0.7606 | NPC280767 |
Intermediate Similarity | 0.7603 | NPC273984 |
Intermediate Similarity | 0.7589 | NPC473942 |
Intermediate Similarity | 0.7586 | NPC30390 |
Intermediate Similarity | 0.7582 | NPC258671 |
Intermediate Similarity | 0.7582 | NPC53884 |
Intermediate Similarity | 0.7569 | NPC217431 |
Intermediate Similarity | 0.7568 | NPC113295 |
Intermediate Similarity | 0.755 | NPC100675 |
Intermediate Similarity | 0.7535 | NPC89630 |
Intermediate Similarity | 0.7534 | NPC108553 |
Intermediate Similarity | 0.7534 | NPC11173 |
Intermediate Similarity | 0.7519 | NPC234639 |
Intermediate Similarity | 0.7518 | NPC27198 |
Intermediate Similarity | 0.7517 | NPC90431 |
Intermediate Similarity | 0.7484 | NPC299090 |
Intermediate Similarity | 0.7484 | NPC283081 |
Intermediate Similarity | 0.7484 | NPC221383 |
Intermediate Similarity | 0.7484 | NPC143892 |
Intermediate Similarity | 0.7483 | NPC257589 |
Intermediate Similarity | 0.7483 | NPC53305 |
Intermediate Similarity | 0.7481 | NPC48525 |
Intermediate Similarity | 0.7467 | NPC471069 |
Intermediate Similarity | 0.7467 | NPC471068 |
Intermediate Similarity | 0.7466 | NPC123196 |
Intermediate Similarity | 0.7466 | NPC319282 |
Intermediate Similarity | 0.7466 | NPC311419 |
Intermediate Similarity | 0.7466 | NPC275724 |
Intermediate Similarity | 0.7466 | NPC215941 |
Intermediate Similarity | 0.7466 | NPC244246 |
Intermediate Similarity | 0.7466 | NPC137427 |
Intermediate Similarity | 0.7466 | NPC65935 |
Intermediate Similarity | 0.7434 | NPC29599 |
Intermediate Similarity | 0.7434 | NPC282291 |
Intermediate Similarity | 0.7434 | NPC166137 |
Intermediate Similarity | 0.7434 | NPC155552 |
Intermediate Similarity | 0.7432 | NPC155209 |
Intermediate Similarity | 0.7432 | NPC168799 |
Intermediate Similarity | 0.7431 | NPC127937 |
Intermediate Similarity | 0.7431 | NPC92207 |
Intermediate Similarity | 0.7417 | NPC471070 |
Intermediate Similarity | 0.7417 | NPC471072 |
Intermediate Similarity | 0.7417 | NPC471071 |
Intermediate Similarity | 0.7415 | NPC198388 |
Intermediate Similarity | 0.7413 | NPC111088 |
Intermediate Similarity | 0.741 | NPC205502 |
Intermediate Similarity | 0.741 | NPC293424 |
Intermediate Similarity | 0.7405 | NPC178048 |
Intermediate Similarity | 0.7405 | NPC300329 |
Intermediate Similarity | 0.7403 | NPC473090 |
Intermediate Similarity | 0.7394 | NPC90577 |
Intermediate Similarity | 0.7391 | NPC19290 |
Intermediate Similarity | 0.7391 | NPC472623 |
Intermediate Similarity | 0.7388 | NPC259554 |
Intermediate Similarity | 0.7386 | NPC184053 |
Intermediate Similarity | 0.7383 | NPC37065 |
Intermediate Similarity | 0.7379 | NPC473993 |
Intermediate Similarity | 0.7368 | NPC147379 |
Intermediate Similarity | 0.7365 | NPC18074 |
Intermediate Similarity | 0.7365 | NPC239302 |
Intermediate Similarity | 0.7365 | NPC76453 |
Intermediate Similarity | 0.7365 | NPC5419 |
Intermediate Similarity | 0.7365 | NPC61 |
Intermediate Similarity | 0.7365 | NPC25581 |
Intermediate Similarity | 0.7365 | NPC66643 |
Intermediate Similarity | 0.7361 | NPC137416 |
Intermediate Similarity | 0.7358 | NPC282294 |
Intermediate Similarity | 0.7355 | NPC223185 |
Intermediate Similarity | 0.7351 | NPC281780 |
Intermediate Similarity | 0.7348 | NPC473855 |
Intermediate Similarity | 0.7347 | NPC172673 |
Intermediate Similarity | 0.7343 | NPC470887 |
Intermediate Similarity | 0.7343 | NPC244876 |
Intermediate Similarity | 0.7343 | NPC279379 |
Intermediate Similarity | 0.7342 | NPC259576 |
Intermediate Similarity | 0.7342 | NPC221091 |
Intermediate Similarity | 0.7342 | NPC229882 |
Intermediate Similarity | 0.7342 | NPC158635 |
Intermediate Similarity | 0.7338 | NPC106920 |
Intermediate Similarity | 0.7338 | NPC273657 |
Intermediate Similarity | 0.7329 | NPC2596 |
Intermediate Similarity | 0.7329 | NPC110313 |
Intermediate Similarity | 0.7324 | NPC127389 |
Intermediate Similarity | 0.7324 | NPC194416 |
Intermediate Similarity | 0.7324 | NPC201777 |
Intermediate Similarity | 0.7324 | NPC177291 |
Intermediate Similarity | 0.7324 | NPC290451 |
Intermediate Similarity | 0.7315 | NPC475468 |
Intermediate Similarity | 0.7315 | NPC205915 |
Intermediate Similarity | 0.7315 | NPC202743 |
Intermediate Similarity | 0.731 | NPC213552 |
Intermediate Similarity | 0.731 | NPC303680 |
Intermediate Similarity | 0.731 | NPC84076 |
Intermediate Similarity | 0.731 | NPC474476 |
Intermediate Similarity | 0.731 | NPC90128 |
Intermediate Similarity | 0.731 | NPC179777 |
Intermediate Similarity | 0.731 | NPC120225 |
Intermediate Similarity | 0.7305 | NPC474874 |
Intermediate Similarity | 0.7303 | NPC265335 |
Intermediate Similarity | 0.7293 | NPC1065 |
Intermediate Similarity | 0.7292 | NPC221798 |
Intermediate Similarity | 0.7286 | NPC471033 |
Intermediate Similarity | 0.7286 | NPC311091 |
Intermediate Similarity | 0.7284 | NPC163635 |
Intermediate Similarity | 0.7279 | NPC304622 |
Intermediate Similarity | 0.7273 | NPC326278 |
Intermediate Similarity | 0.7273 | NPC52664 |
Intermediate Similarity | 0.7273 | NPC71090 |
Intermediate Similarity | 0.7273 | NPC151030 |
Intermediate Similarity | 0.7273 | NPC269383 |
Intermediate Similarity | 0.7273 | NPC151237 |
Intermediate Similarity | 0.7267 | NPC67247 |
Intermediate Similarity | 0.7267 | NPC34456 |
Intermediate Similarity | 0.7267 | NPC471110 |
Intermediate Similarity | 0.7261 | NPC286038 |
Intermediate Similarity | 0.726 | NPC20287 |
Intermediate Similarity | 0.726 | NPC151167 |
Intermediate Similarity | 0.726 | NPC276466 |
Intermediate Similarity | 0.726 | NPC12022 |
Intermediate Similarity | 0.726 | NPC123228 |
Intermediate Similarity | 0.726 | NPC123722 |
Intermediate Similarity | 0.726 | NPC20404 |
Intermediate Similarity | 0.726 | NPC293641 |
Intermediate Similarity | 0.726 | NPC5018 |
Intermediate Similarity | 0.7259 | NPC474272 |
Intermediate Similarity | 0.7255 | NPC473983 |
Intermediate Similarity | 0.7255 | NPC201370 |
Intermediate Similarity | 0.725 | NPC246566 |
Intermediate Similarity | 0.725 | NPC295650 |
Intermediate Similarity | 0.725 | NPC95498 |
Intermediate Similarity | 0.7248 | NPC173034 |
Intermediate Similarity | 0.7246 | NPC235250 |
Intermediate Similarity | 0.7244 | NPC71739 |
Intermediate Similarity | 0.7241 | NPC88403 |
Intermediate Similarity | 0.7241 | NPC289459 |
Intermediate Similarity | 0.7239 | NPC223335 |
Intermediate Similarity | 0.7239 | NPC40920 |
Intermediate Similarity | 0.7237 | NPC279676 |
Intermediate Similarity | 0.7237 | NPC67349 |
Intermediate Similarity | 0.7233 | NPC477941 |
Intermediate Similarity | 0.723 | NPC2989 |
Intermediate Similarity | 0.723 | NPC249425 |
Intermediate Similarity | 0.7226 | NPC477696 |
Intermediate Similarity | 0.7226 | NPC477697 |
Intermediate Similarity | 0.7226 | NPC470811 |
Intermediate Similarity | 0.7222 | NPC478159 |
Intermediate Similarity | 0.7222 | NPC478161 |
Intermediate Similarity | 0.7222 | NPC38699 |
Intermediate Similarity | 0.7222 | NPC163083 |
Intermediate Similarity | 0.7219 | NPC211386 |
Intermediate Similarity | 0.7219 | NPC470990 |
Intermediate Similarity | 0.7218 | NPC470393 |
Intermediate Similarity | 0.7218 | NPC473393 |
Intermediate Similarity | 0.7215 | NPC472969 |
Intermediate Similarity | 0.7215 | NPC66991 |
Intermediate Similarity | 0.7215 | NPC98009 |
Intermediate Similarity | 0.7211 | NPC278308 |
Intermediate Similarity | 0.7208 | NPC136649 |
Intermediate Similarity | 0.7205 | NPC115466 |
Intermediate Similarity | 0.7205 | NPC299706 |
Intermediate Similarity | 0.7205 | NPC61604 |
Intermediate Similarity | 0.7205 | NPC245615 |
Intermediate Similarity | 0.7205 | NPC473236 |
Intermediate Similarity | 0.72 | NPC477280 |
Intermediate Similarity | 0.72 | NPC19719 |
Intermediate Similarity | 0.72 | NPC129889 |
Intermediate Similarity | 0.72 | NPC477281 |
Intermediate Similarity | 0.72 | NPC307006 |
Intermediate Similarity | 0.72 | NPC2363 |
Intermediate Similarity | 0.7195 | NPC469654 |
TTD   | DIB011574 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 360.15 |
ALogP   | 1.2359 |
MLogP   | 3.33 |
XLogP   | 7.921 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 13 |
TPSA   | 46.53 |
RO5 Violation   | 1 |