Drug ID:   | NPD5083 |
Drug Name:   | |
Molecular Formula:   | C22H25NO2 |
Canonical SMILES:   | CCCCCC(c1cccc(c1)OCc1ccc2c(n1)cccc2)O |
Standard InCHI:   | InChI=1S/C22H25NO2/c1-2-3-4-12-22(24)18-9-7-10-20(15-18)25-16-19-14-13-17-8-5-6-11-21(17)23-19/h5-11,13-15,22,24H,2-4,12,16H2,1H3 |
Standard InCHIKey:   | JRLOEMCOOZSCQP-UHFFFAOYSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
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 | 0.8683 | NPC118511 |
High Similarity | 0.8667 | NPC26850 |
High Similarity | 0.8663 | NPC283152 |
High Similarity | 0.8655 | NPC312872 |
High Similarity | 0.8588 | NPC66083 |
High Similarity | 0.858 | NPC42591 |
Intermediate Similarity | 0.8485 | NPC26872 |
Intermediate Similarity | 0.8391 | NPC288943 |
Intermediate Similarity | 0.8352 | NPC478032 |
Intermediate Similarity | 0.8324 | NPC128823 |
Intermediate Similarity | 0.8251 | NPC79293 |
Intermediate Similarity | 0.8251 | NPC279401 |
Intermediate Similarity | 0.8222 | NPC204385 |
Intermediate Similarity | 0.8202 | NPC206201 |
Intermediate Similarity | 0.8201 | NPC274291 |
Intermediate Similarity | 0.8201 | NPC165349 |
Intermediate Similarity | 0.8201 | NPC118832 |
Intermediate Similarity | 0.8201 | NPC329708 |
Intermediate Similarity | 0.8201 | NPC264166 |
Intermediate Similarity | 0.8201 | NPC47059 |
Intermediate Similarity | 0.8081 | NPC177404 |
Intermediate Similarity | 0.8063 | NPC476106 |
Intermediate Similarity | 0.8011 | NPC62069 |
Intermediate Similarity | 0.8011 | NPC320394 |
Intermediate Similarity | 0.8 | NPC203168 |
Intermediate Similarity | 0.7969 | NPC472111 |
Intermediate Similarity | 0.7958 | NPC475774 |
Intermediate Similarity | 0.7958 | NPC223427 |
Intermediate Similarity | 0.7946 | NPC469390 |
Intermediate Similarity | 0.7935 | NPC110741 |
Intermediate Similarity | 0.7935 | NPC242928 |
Intermediate Similarity | 0.7917 | NPC137929 |
Intermediate Similarity | 0.7917 | NPC164374 |
Intermediate Similarity | 0.7906 | NPC66815 |
Intermediate Similarity | 0.7903 | NPC114335 |
Intermediate Similarity | 0.7903 | NPC280964 |
Intermediate Similarity | 0.7903 | NPC141915 |
Intermediate Similarity | 0.7901 | NPC474798 |
Intermediate Similarity | 0.7898 | NPC44161 |
Intermediate Similarity | 0.7897 | NPC219664 |
Intermediate Similarity | 0.7887 | NPC470931 |
Intermediate Similarity | 0.7876 | NPC304183 |
Intermediate Similarity | 0.7861 | NPC475190 |
Intermediate Similarity | 0.7846 | NPC469589 |
Intermediate Similarity | 0.7812 | NPC291535 |
Intermediate Similarity | 0.7812 | NPC475085 |
Intermediate Similarity | 0.7812 | NPC475112 |
Intermediate Similarity | 0.7811 | NPC132642 |
Intermediate Similarity | 0.7802 | NPC118776 |
Intermediate Similarity | 0.7778 | NPC153769 |
Intermediate Similarity | 0.7766 | NPC230403 |
Intermediate Similarity | 0.7755 | NPC209769 |
Intermediate Similarity | 0.7737 | NPC70956 |
Intermediate Similarity | 0.7737 | NPC243834 |
Intermediate Similarity | 0.7732 | NPC470930 |
Intermediate Similarity | 0.773 | NPC61350 |
Intermediate Similarity | 0.7725 | NPC60553 |
Intermediate Similarity | 0.7696 | NPC72211 |
Intermediate Similarity | 0.7692 | NPC472168 |
Intermediate Similarity | 0.7688 | NPC469592 |
Intermediate Similarity | 0.7688 | NPC471080 |
Intermediate Similarity | 0.768 | NPC162484 |
Intermediate Similarity | 0.7679 | NPC470404 |
Intermediate Similarity | 0.7679 | NPC470403 |
Intermediate Similarity | 0.7679 | NPC470394 |
Intermediate Similarity | 0.7668 | NPC470586 |
Intermediate Similarity | 0.7654 | NPC477888 |
Intermediate Similarity | 0.7654 | NPC473764 |
Intermediate Similarity | 0.7654 | NPC314940 |
Intermediate Similarity | 0.7638 | NPC48353 |
Intermediate Similarity | 0.7637 | NPC211997 |
Intermediate Similarity | 0.7619 | NPC133140 |
Intermediate Similarity | 0.7619 | NPC195268 |
Intermediate Similarity | 0.7617 | NPC11017 |
Intermediate Similarity | 0.7592 | NPC70259 |
Intermediate Similarity | 0.7592 | NPC251090 |
Intermediate Similarity | 0.759 | NPC469440 |
Intermediate Similarity | 0.7588 | NPC470395 |
Intermediate Similarity | 0.7586 | NPC473179 |
Intermediate Similarity | 0.7582 | NPC134586 |
Intermediate Similarity | 0.7568 | NPC176127 |
Intermediate Similarity | 0.7563 | NPC193777 |
Intermediate Similarity | 0.7554 | NPC168486 |
Intermediate Similarity | 0.7554 | NPC222592 |
Intermediate Similarity | 0.7552 | NPC267928 |
Intermediate Similarity | 0.7548 | NPC476997 |
Intermediate Similarity | 0.7544 | NPC161292 |
Intermediate Similarity | 0.754 | NPC194040 |
Intermediate Similarity | 0.7539 | NPC205934 |
Intermediate Similarity | 0.7539 | NPC43787 |
Intermediate Similarity | 0.7538 | NPC135887 |
Intermediate Similarity | 0.7538 | NPC199277 |
Intermediate Similarity | 0.7538 | NPC199667 |
Intermediate Similarity | 0.7537 | NPC469594 |
Intermediate Similarity | 0.7536 | NPC200888 |
Intermediate Similarity | 0.7525 | NPC475910 |
Intermediate Similarity | 0.7525 | NPC288349 |
Intermediate Similarity | 0.7514 | NPC219963 |
Intermediate Similarity | 0.7512 | NPC476996 |
Intermediate Similarity | 0.7512 | NPC476998 |
Intermediate Similarity | 0.75 | NPC245816 |
Intermediate Similarity | 0.75 | NPC476138 |
Intermediate Similarity | 0.7487 | NPC307963 |
Intermediate Similarity | 0.7487 | NPC267423 |
Intermediate Similarity | 0.7487 | NPC473181 |
Intermediate Similarity | 0.7486 | NPC194724 |
Intermediate Similarity | 0.7475 | NPC474595 |
Intermediate Similarity | 0.7474 | NPC4071 |
Intermediate Similarity | 0.7474 | NPC476582 |
Intermediate Similarity | 0.7474 | NPC18487 |
Intermediate Similarity | 0.7474 | NPC476578 |
Intermediate Similarity | 0.7464 | NPC476994 |
Intermediate Similarity | 0.7463 | NPC473180 |
Intermediate Similarity | 0.7463 | NPC112206 |
Intermediate Similarity | 0.7463 | NPC202605 |
Intermediate Similarity | 0.7463 | NPC94157 |
Intermediate Similarity | 0.7451 | NPC184408 |
Intermediate Similarity | 0.745 | NPC5145 |
Intermediate Similarity | 0.7448 | NPC131017 |
Intermediate Similarity | 0.7447 | NPC314573 |
Intermediate Similarity | 0.7436 | NPC234197 |
Intermediate Similarity | 0.7436 | NPC329793 |
Intermediate Similarity | 0.7426 | NPC476287 |
Intermediate Similarity | 0.7424 | NPC475841 |
Intermediate Similarity | 0.7424 | NPC474145 |
Intermediate Similarity | 0.7418 | NPC158129 |
Intermediate Similarity | 0.7418 | NPC252590 |
Intermediate Similarity | 0.7405 | NPC88363 |
Intermediate Similarity | 0.74 | NPC201697 |
Intermediate Similarity | 0.7398 | NPC476044 |
Intermediate Similarity | 0.7391 | NPC203754 |
Intermediate Similarity | 0.7391 | NPC150048 |
Intermediate Similarity | 0.7387 | NPC193238 |
Intermediate Similarity | 0.7385 | NPC280714 |
Intermediate Similarity | 0.7376 | NPC26679 |
Intermediate Similarity | 0.7374 | NPC36229 |
Intermediate Similarity | 0.7374 | NPC16452 |
Intermediate Similarity | 0.7374 | NPC476581 |
Intermediate Similarity | 0.7374 | NPC470500 |
Intermediate Similarity | 0.7356 | NPC205372 |
Intermediate Similarity | 0.7353 | NPC470799 |
Intermediate Similarity | 0.7353 | NPC8022 |
Intermediate Similarity | 0.7347 | NPC19872 |
Intermediate Similarity | 0.7347 | NPC249040 |
Intermediate Similarity | 0.7347 | NPC329747 |
Intermediate Similarity | 0.7343 | NPC477532 |
Intermediate Similarity | 0.734 | NPC84478 |
Intermediate Similarity | 0.734 | NPC266931 |
Intermediate Similarity | 0.734 | NPC478074 |
Intermediate Similarity | 0.7337 | NPC471736 |
Intermediate Similarity | 0.7333 | NPC473185 |
Intermediate Similarity | 0.733 | NPC76748 |
Intermediate Similarity | 0.7327 | NPC187501 |
Intermediate Similarity | 0.7326 | NPC266551 |
Intermediate Similarity | 0.7326 | NPC161887 |
Intermediate Similarity | 0.7326 | NPC471598 |
Intermediate Similarity | 0.7323 | NPC317572 |
Intermediate Similarity | 0.732 | NPC473053 |
Intermediate Similarity | 0.7317 | NPC314552 |
Intermediate Similarity | 0.7311 | NPC474688 |
Intermediate Similarity | 0.7308 | NPC1527 |
Intermediate Similarity | 0.7308 | NPC280272 |
Intermediate Similarity | 0.7306 | NPC289786 |
Intermediate Similarity | 0.7304 | NPC16066 |
Intermediate Similarity | 0.73 | NPC321428 |
Intermediate Similarity | 0.7299 | NPC252251 |
Intermediate Similarity | 0.7292 | NPC92111 |
Intermediate Similarity | 0.7291 | NPC472098 |
Intermediate Similarity | 0.7286 | NPC285558 |
Intermediate Similarity | 0.7282 | NPC174576 |
Intermediate Similarity | 0.7282 | NPC473822 |
Intermediate Similarity | 0.7282 | NPC131885 |
Intermediate Similarity | 0.7281 | NPC475844 |
Intermediate Similarity | 0.7277 | NPC269367 |
Intermediate Similarity | 0.7277 | NPC128751 |
Intermediate Similarity | 0.7277 | NPC290689 |
Intermediate Similarity | 0.7277 | NPC246700 |
Intermediate Similarity | 0.7277 | NPC296527 |
Intermediate Similarity | 0.7277 | NPC471304 |
Intermediate Similarity | 0.7273 | NPC284348 |
Intermediate Similarity | 0.7268 | NPC126481 |
Intermediate Similarity | 0.7268 | NPC477110 |
Intermediate Similarity | 0.7264 | NPC287208 |
Intermediate Similarity | 0.7264 | NPC308392 |
Intermediate Similarity | 0.7264 | NPC477111 |
Intermediate Similarity | 0.7259 | NPC176538 |
Intermediate Similarity | 0.7259 | NPC477019 |
Intermediate Similarity | 0.7255 | NPC39500 |
Intermediate Similarity | 0.7246 | NPC148409 |
Intermediate Similarity | 0.7241 | NPC208284 |
Intermediate Similarity | 0.724 | NPC469497 |
Intermediate Similarity | 0.724 | NPC106833 |
Intermediate Similarity | 0.724 | NPC144381 |
Intermediate Similarity | 0.7238 | NPC159319 |
Intermediate Similarity | 0.7238 | NPC473449 |
Intermediate Similarity | 0.7234 | NPC314394 |
Intermediate Similarity | 0.723 | NPC477531 |
Intermediate Similarity | 0.7228 | NPC185782 |
Intermediate Similarity | 0.7222 | NPC476995 |
Intermediate Similarity | 0.7222 | NPC31930 |
Molecular Weight   | 335.19 |
ALogP   | -1.7539 |
MLogP   | 3.55 |
XLogP   | 6.749 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 10 |
TPSA   | 42.35 |
RO5 Violation   | 1 |