Drug ID:   | NPD3127 |
Drug Name:   | |
Molecular Formula:   | C18H26N2OS |
Canonical SMILES:   | NCc1scc(n1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C |
Standard InCHI:   | InChI=1S/C18H26N2OS/c1-17(2,3)12-7-11(14-10-22-15(9-19)20-14)8-13(16(12)21)18(4,5)6/h7-8,10,21H,9,19H2,1-6H3 |
Standard InCHIKey:   | HAQOEWGSBVQDHB-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 |
---|---|---|
Intermediate Similarity | 0.8297 | NPC249662 |
Intermediate Similarity | 0.75 | NPC190007 |
Intermediate Similarity | 0.7474 | NPC238242 |
Intermediate Similarity | 0.7461 | NPC94943 |
Intermediate Similarity | 0.7382 | NPC72980 |
Intermediate Similarity | 0.7358 | NPC212535 |
Intermediate Similarity | 0.7269 | NPC153467 |
Intermediate Similarity | 0.7173 | NPC474409 |
Intermediate Similarity | 0.7172 | NPC246700 |
Intermediate Similarity | 0.7172 | NPC188104 |
Intermediate Similarity | 0.7172 | NPC128751 |
Intermediate Similarity | 0.7136 | NPC469497 |
Intermediate Similarity | 0.7136 | NPC106833 |
Intermediate Similarity | 0.7121 | NPC46580 |
Intermediate Similarity | 0.7113 | NPC88363 |
Intermediate Similarity | 0.7094 | NPC153042 |
Intermediate Similarity | 0.7094 | NPC243834 |
Intermediate Similarity | 0.7094 | NPC70956 |
Intermediate Similarity | 0.7071 | NPC171171 |
Intermediate Similarity | 0.7065 | NPC99666 |
Intermediate Similarity | 0.7056 | NPC204717 |
Intermediate Similarity | 0.702 | NPC314002 |
Intermediate Similarity | 0.7009 | NPC183407 |
Intermediate Similarity | 0.7005 | NPC220765 |
Remote Similarity | 0.699 | NPC168486 |
Remote Similarity | 0.699 | NPC222592 |
Remote Similarity | 0.698 | NPC324149 |
Remote Similarity | 0.6974 | NPC96890 |
Remote Similarity | 0.6972 | NPC162748 |
Remote Similarity | 0.6935 | NPC49051 |
Remote Similarity | 0.693 | NPC39092 |
Remote Similarity | 0.6923 | NPC291535 |
Remote Similarity | 0.6923 | NPC475112 |
Remote Similarity | 0.6923 | NPC475085 |
Remote Similarity | 0.6908 | NPC249040 |
Remote Similarity | 0.6907 | NPC471294 |
Remote Similarity | 0.6878 | NPC242209 |
Remote Similarity | 0.6862 | NPC141353 |
Remote Similarity | 0.6853 | NPC472443 |
Remote Similarity | 0.6845 | NPC161108 |
Remote Similarity | 0.6835 | NPC255110 |
Remote Similarity | 0.6821 | NPC34508 |
Remote Similarity | 0.6821 | NPC259545 |
Remote Similarity | 0.6813 | NPC60553 |
Remote Similarity | 0.6812 | NPC306376 |
Remote Similarity | 0.681 | NPC223427 |
Remote Similarity | 0.6809 | NPC207726 |
Remote Similarity | 0.6806 | NPC16667 |
Remote Similarity | 0.6802 | NPC184964 |
Remote Similarity | 0.6802 | NPC248454 |
Remote Similarity | 0.68 | NPC84478 |
Remote Similarity | 0.6792 | NPC193777 |
Remote Similarity | 0.678 | NPC106937 |
Remote Similarity | 0.6777 | NPC475070 |
Remote Similarity | 0.6776 | NPC11464 |
Remote Similarity | 0.6772 | NPC285469 |
Remote Similarity | 0.6769 | NPC158129 |
Remote Similarity | 0.6768 | NPC232340 |
Remote Similarity | 0.6757 | NPC245348 |
Remote Similarity | 0.675 | NPC472444 |
Remote Similarity | 0.6748 | NPC43787 |
Remote Similarity | 0.6748 | NPC205934 |
Remote Similarity | 0.6745 | NPC476106 |
Remote Similarity | 0.673 | NPC476098 |
Remote Similarity | 0.6729 | NPC476116 |
Remote Similarity | 0.6729 | NPC475350 |
Remote Similarity | 0.6729 | NPC14877 |
Remote Similarity | 0.6729 | NPC145178 |
Remote Similarity | 0.6726 | NPC60006 |
Remote Similarity | 0.6719 | NPC315214 |
Remote Similarity | 0.6719 | NPC47298 |
Remote Similarity | 0.6715 | NPC70259 |
Remote Similarity | 0.6713 | NPC294620 |
Remote Similarity | 0.6702 | NPC67056 |
Remote Similarity | 0.6699 | NPC476167 |
Remote Similarity | 0.6698 | NPC303951 |
Remote Similarity | 0.6697 | NPC330009 |
Remote Similarity | 0.6684 | NPC32028 |
Remote Similarity | 0.6684 | NPC187951 |
Remote Similarity | 0.6684 | NPC159319 |
Remote Similarity | 0.6683 | NPC156704 |
Remote Similarity | 0.6683 | NPC270009 |
Remote Similarity | 0.6683 | NPC77555 |
Remote Similarity | 0.6667 | NPC121772 |
Remote Similarity | 0.6667 | NPC176127 |
Remote Similarity | 0.6667 | NPC131718 |
Remote Similarity | 0.6667 | NPC79386 |
Remote Similarity | 0.6667 | NPC23294 |
Remote Similarity | 0.6667 | NPC24990 |
Remote Similarity | 0.6667 | NPC44161 |
Remote Similarity | 0.6667 | NPC163055 |
Remote Similarity | 0.6667 | NPC276517 |
Remote Similarity | 0.6652 | NPC2497 |
Remote Similarity | 0.6651 | NPC72211 |
Remote Similarity | 0.6651 | NPC192315 |
Remote Similarity | 0.6649 | NPC471178 |
Remote Similarity | 0.6636 | NPC48353 |
Remote Similarity | 0.6636 | NPC251036 |
Remote Similarity | 0.6635 | NPC472193 |
Remote Similarity | 0.6633 | NPC280548 |
Remote Similarity | 0.6633 | NPC293472 |
Remote Similarity | 0.6632 | NPC38736 |
Remote Similarity | 0.6618 | NPC307963 |
Remote Similarity | 0.6617 | NPC192270 |
Remote Similarity | 0.6616 | NPC472586 |
Remote Similarity | 0.6606 | NPC469592 |
Remote Similarity | 0.6606 | NPC471080 |
Remote Similarity | 0.6605 | NPC470931 |
Remote Similarity | 0.6605 | NPC475910 |
Remote Similarity | 0.6601 | NPC476319 |
Remote Similarity | 0.6598 | NPC476118 |
Remote Similarity | 0.6596 | NPC37548 |
Remote Similarity | 0.6589 | NPC475841 |
Remote Similarity | 0.6589 | NPC474145 |
Remote Similarity | 0.6588 | NPC329747 |
Remote Similarity | 0.6587 | NPC326634 |
Remote Similarity | 0.6587 | NPC131017 |
Remote Similarity | 0.6583 | NPC288785 |
Remote Similarity | 0.6583 | NPC134586 |
Remote Similarity | 0.6582 | NPC317430 |
Remote Similarity | 0.6578 | NPC161292 |
Remote Similarity | 0.6574 | NPC469589 |
Remote Similarity | 0.6573 | NPC200836 |
Remote Similarity | 0.6573 | NPC53144 |
Remote Similarity | 0.6573 | NPC134848 |
Remote Similarity | 0.657 | NPC114335 |
Remote Similarity | 0.657 | NPC280964 |
Remote Similarity | 0.657 | NPC141915 |
Remote Similarity | 0.6569 | NPC314573 |
Remote Similarity | 0.6567 | NPC164228 |
Remote Similarity | 0.6564 | NPC470508 |
Remote Similarity | 0.6561 | NPC148592 |
Remote Similarity | 0.656 | NPC316981 |
Remote Similarity | 0.6558 | NPC270918 |
Remote Similarity | 0.6558 | NPC53344 |
Remote Similarity | 0.6557 | NPC471596 |
Remote Similarity | 0.6557 | NPC476044 |
Remote Similarity | 0.6557 | NPC267423 |
Remote Similarity | 0.6555 | NPC251090 |
Remote Similarity | 0.6555 | NPC13880 |
Remote Similarity | 0.6553 | NPC76748 |
Remote Similarity | 0.655 | NPC283152 |
Remote Similarity | 0.655 | NPC470889 |
Remote Similarity | 0.655 | NPC211997 |
Remote Similarity | 0.6546 | NPC124542 |
Remote Similarity | 0.6546 | NPC59779 |
Remote Similarity | 0.6546 | NPC471177 |
Remote Similarity | 0.6545 | NPC469928 |
Remote Similarity | 0.6544 | NPC5145 |
Remote Similarity | 0.6543 | NPC140284 |
Remote Similarity | 0.6543 | NPC75609 |
Remote Similarity | 0.6542 | NPC470500 |
Remote Similarity | 0.654 | NPC18487 |
Remote Similarity | 0.6538 | NPC329541 |
Remote Similarity | 0.6532 | NPC473179 |
Remote Similarity | 0.653 | NPC266931 |
Remote Similarity | 0.6528 | NPC86834 |
Remote Similarity | 0.6528 | NPC210828 |
Remote Similarity | 0.6526 | NPC216713 |
Remote Similarity | 0.6524 | NPC474188 |
Remote Similarity | 0.6522 | NPC280853 |
Remote Similarity | 0.6522 | NPC92111 |
Remote Similarity | 0.6518 | NPC280272 |
Remote Similarity | 0.6514 | NPC9894 |
Remote Similarity | 0.6513 | NPC102423 |
Remote Similarity | 0.6509 | NPC315491 |
Remote Similarity | 0.6509 | NPC213308 |
Remote Similarity | 0.6509 | NPC45459 |
Remote Similarity | 0.6508 | NPC124005 |
Remote Similarity | 0.6505 | NPC296527 |
Remote Similarity | 0.6505 | NPC32771 |
Remote Similarity | 0.6502 | NPC19679 |
Remote Similarity | 0.65 | NPC470549 |
Remote Similarity | 0.6498 | NPC209769 |
Remote Similarity | 0.6495 | NPC75498 |
Remote Similarity | 0.6495 | NPC162484 |
Remote Similarity | 0.6492 | NPC259644 |
Remote Similarity | 0.6492 | NPC469760 |
Remote Similarity | 0.6492 | NPC73952 |
Remote Similarity | 0.6492 | NPC469786 |
Remote Similarity | 0.6492 | NPC25008 |
Remote Similarity | 0.6492 | NPC469763 |
Remote Similarity | 0.6492 | NPC469765 |
Remote Similarity | 0.6486 | NPC469594 |
Remote Similarity | 0.6486 | NPC285016 |
Remote Similarity | 0.6486 | NPC245657 |
Remote Similarity | 0.6485 | NPC478032 |
Remote Similarity | 0.6482 | NPC313791 |
Remote Similarity | 0.6479 | NPC232727 |
Remote Similarity | 0.6477 | NPC129721 |
Remote Similarity | 0.6476 | NPC473185 |
Remote Similarity | 0.6476 | NPC470126 |
Remote Similarity | 0.6473 | NPC216221 |
Remote Similarity | 0.6473 | NPC477532 |
Remote Similarity | 0.6471 | NPC170114 |
Remote Similarity | 0.6471 | NPC62069 |
Remote Similarity | 0.6471 | NPC74969 |
Remote Similarity | 0.6471 | NPC242556 |
Remote Similarity | 0.6465 | NPC476103 |
Remote Similarity | 0.6465 | NPC126481 |
Molecular Weight   | 318.18 |
ALogP   | 2.5044 |
MLogP   | 3 |
XLogP   | 4.997 |
HDA   | 2 |
HBD   | 2 |
Rotatable Bonds   | 12 |
TPSA   | 87.38 |
RO5 Violation   | 0 |