Drug ID:   | NPD997 |
Drug Name:   | |
Molecular Formula:   | C13H14N2O2 |
Canonical SMILES:   | O=C(c1c(C)cccc1C)N=c1[nH]oc(c1)C |
Standard InCHI:   | InChI=1S/C13H14N2O2/c1-8-5-4-6-9(2)12(8)13(16)14-11-7-10(3)17-15-11/h4-7H,1-3H3,(H,14,15,16) |
Standard InCHIKey:   | GBTKANSDFYFQBK-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 | 0.709 | NPC313722 |
Remote Similarity | 0.6911 | NPC55529 |
Remote Similarity | 0.6812 | NPC40364 |
Remote Similarity | 0.6752 | NPC291070 |
Remote Similarity | 0.6752 | NPC246757 |
Remote Similarity | 0.6726 | NPC160339 |
Remote Similarity | 0.6726 | NPC307 |
Remote Similarity | 0.6638 | NPC173413 |
Remote Similarity | 0.6609 | NPC157778 |
Remote Similarity | 0.6581 | NPC133461 |
Remote Similarity | 0.6525 | NPC155232 |
Remote Similarity | 0.6525 | NPC153885 |
Remote Similarity | 0.6522 | NPC43945 |
Remote Similarity | 0.6508 | NPC172170 |
Remote Similarity | 0.6496 | NPC277277 |
Remote Similarity | 0.6471 | NPC238219 |
Remote Similarity | 0.6471 | NPC289883 |
Remote Similarity | 0.6466 | NPC153308 |
Remote Similarity | 0.6452 | NPC202613 |
Remote Similarity | 0.6452 | NPC471317 |
Remote Similarity | 0.6441 | NPC284475 |
Remote Similarity | 0.6435 | NPC164526 |
Remote Similarity | 0.6429 | NPC473498 |
Remote Similarity | 0.6417 | NPC260233 |
Remote Similarity | 0.641 | NPC418308 |
Remote Similarity | 0.6396 | NPC300205 |
Remote Similarity | 0.6387 | NPC59677 |
Remote Similarity | 0.6387 | NPC1682 |
Remote Similarity | 0.6387 | NPC188844 |
Remote Similarity | 0.6383 | NPC126458 |
Remote Similarity | 0.6377 | NPC474926 |
Remote Similarity | 0.6356 | NPC19256 |
Remote Similarity | 0.6339 | NPC190567 |
Remote Similarity | 0.6339 | NPC164086 |
Remote Similarity | 0.6333 | NPC469330 |
Remote Similarity | 0.6325 | NPC267262 |
Remote Similarity | 0.6316 | NPC39600 |
Remote Similarity | 0.6316 | NPC215008 |
Remote Similarity | 0.6312 | NPC472245 |
Remote Similarity | 0.6312 | NPC280807 |
Remote Similarity | 0.6311 | NPC239185 |
Remote Similarity | 0.6306 | NPC285470 |
Remote Similarity | 0.6306 | NPC36342 |
Remote Similarity | 0.6306 | NPC2785 |
Remote Similarity | 0.6301 | NPC83214 |
Remote Similarity | 0.6283 | NPC145053 |
Remote Similarity | 0.6277 | NPC268348 |
Remote Similarity | 0.6271 | NPC325709 |
Remote Similarity | 0.6271 | NPC113307 |
Remote Similarity | 0.626 | NPC134882 |
Remote Similarity | 0.626 | NPC75724 |
Remote Similarity | 0.626 | NPC49994 |
Remote Similarity | 0.6259 | NPC79698 |
Remote Similarity | 0.625 | NPC27833 |
Remote Similarity | 0.625 | NPC323420 |
Remote Similarity | 0.6241 | NPC150863 |
Remote Similarity | 0.623 | NPC219573 |
Remote Similarity | 0.623 | NPC185208 |
Remote Similarity | 0.6224 | NPC207428 |
Remote Similarity | 0.6216 | NPC2823 |
Remote Similarity | 0.6216 | NPC245966 |
Remote Similarity | 0.6207 | NPC300299 |
Remote Similarity | 0.6198 | NPC71140 |
Remote Similarity | 0.6198 | NPC7067 |
Remote Similarity | 0.6197 | NPC314431 |
Remote Similarity | 0.619 | NPC164859 |
Remote Similarity | 0.6187 | NPC192533 |
Remote Similarity | 0.6183 | NPC181390 |
Remote Similarity | 0.6179 | NPC265220 |
Remote Similarity | 0.6174 | NPC273758 |
Remote Similarity | 0.6172 | NPC471447 |
Remote Similarity | 0.6172 | NPC45033 |
Remote Similarity | 0.6167 | NPC103346 |
Remote Similarity | 0.616 | NPC472879 |
Remote Similarity | 0.616 | NPC109514 |
Remote Similarity | 0.616 | NPC476993 |
Remote Similarity | 0.6149 | NPC207554 |
Remote Similarity | 0.6148 | NPC256452 |
Remote Similarity | 0.6148 | NPC472880 |
Remote Similarity | 0.6142 | NPC275467 |
Remote Similarity | 0.614 | NPC12936 |
Remote Similarity | 0.614 | NPC273033 |
Remote Similarity | 0.6115 | NPC254698 |
Remote Similarity | 0.6111 | NPC473962 |
Remote Similarity | 0.6102 | NPC69057 |
Remote Similarity | 0.6102 | NPC473031 |
Remote Similarity | 0.6094 | NPC167336 |
Remote Similarity | 0.6094 | NPC172483 |
Remote Similarity | 0.609 | NPC295021 |
Remote Similarity | 0.6084 | NPC179224 |
Remote Similarity | 0.608 | NPC12730 |
Remote Similarity | 0.6068 | NPC252067 |
Remote Similarity | 0.6063 | NPC274443 |
Remote Similarity | 0.6063 | NPC247976 |
Remote Similarity | 0.6053 | NPC285716 |
Remote Similarity | 0.6053 | NPC71664 |
Remote Similarity | 0.6053 | NPC472242 |
Remote Similarity | 0.6053 | NPC17408 |
Remote Similarity | 0.6047 | NPC327481 |
Remote Similarity | 0.6043 | NPC39818 |
Remote Similarity | 0.6034 | NPC197581 |
Remote Similarity | 0.6016 | NPC38262 |
Remote Similarity | 0.6015 | NPC474584 |
Remote Similarity | 0.6014 | NPC179605 |
Remote Similarity | 0.6014 | NPC279385 |
Remote Similarity | 0.6 | NPC73978 |
Remote Similarity | 0.6 | NPC2982 |
Remote Similarity | 0.6 | NPC203732 |
Remote Similarity | 0.6 | NPC160179 |
Remote Similarity | 0.6 | NPC188010 |
Remote Similarity | 0.6 | NPC285679 |
Remote Similarity | 0.5985 | NPC319579 |
Remote Similarity | 0.5984 | NPC329375 |
Remote Similarity | 0.5984 | NPC244427 |
Remote Similarity | 0.5984 | NPC222390 |
Remote Similarity | 0.5972 | NPC187231 |
Remote Similarity | 0.5971 | NPC103292 |
Remote Similarity | 0.5969 | NPC474910 |
Remote Similarity | 0.5969 | NPC134120 |
Remote Similarity | 0.5968 | NPC471320 |
Remote Similarity | 0.5968 | NPC471319 |
Remote Similarity | 0.5966 | NPC471638 |
Remote Similarity | 0.596 | NPC472241 |
Remote Similarity | 0.595 | NPC58872 |
Remote Similarity | 0.5942 | NPC226143 |
Remote Similarity | 0.594 | NPC329011 |
Remote Similarity | 0.5933 | NPC472243 |
Remote Similarity | 0.5931 | NPC316746 |
Remote Similarity | 0.5929 | NPC268534 |
Remote Similarity | 0.5926 | NPC471318 |
Remote Similarity | 0.5926 | NPC113099 |
Remote Similarity | 0.5926 | NPC472164 |
Remote Similarity | 0.5923 | NPC274089 |
Remote Similarity | 0.5923 | NPC37914 |
Remote Similarity | 0.5923 | NPC100767 |
Remote Similarity | 0.5923 | NPC185763 |
Remote Similarity | 0.5923 | NPC191215 |
Remote Similarity | 0.5923 | NPC83409 |
Remote Similarity | 0.5918 | NPC169766 |
Remote Similarity | 0.5913 | NPC95868 |
Remote Similarity | 0.5909 | NPC74458 |
Remote Similarity | 0.5909 | NPC324445 |
Remote Similarity | 0.5906 | NPC112552 |
Remote Similarity | 0.5903 | NPC116057 |
Remote Similarity | 0.5903 | NPC209389 |
Remote Similarity | 0.5903 | NPC472413 |
Remote Similarity | 0.5894 | NPC471164 |
Remote Similarity | 0.5894 | NPC316202 |
Remote Similarity | 0.5891 | NPC329282 |
Remote Similarity | 0.5882 | NPC197470 |
Remote Similarity | 0.5882 | NPC136002 |
Remote Similarity | 0.5882 | NPC470822 |
Remote Similarity | 0.5878 | NPC112903 |
Remote Similarity | 0.5877 | NPC103488 |
Remote Similarity | 0.5874 | NPC322433 |
Remote Similarity | 0.5868 | NPC298115 |
Remote Similarity | 0.5868 | NPC470877 |
Remote Similarity | 0.5862 | NPC100039 |
Remote Similarity | 0.5854 | NPC323164 |
Remote Similarity | 0.5852 | NPC35850 |
Remote Similarity | 0.5852 | NPC241851 |
Remote Similarity | 0.5852 | NPC276949 |
Remote Similarity | 0.5846 | NPC143516 |
Remote Similarity | 0.5846 | NPC476198 |
Remote Similarity | 0.5845 | NPC317758 |
Remote Similarity | 0.5833 | NPC470252 |
Remote Similarity | 0.5833 | NPC192577 |
Remote Similarity | 0.5833 | NPC300596 |
Remote Similarity | 0.5833 | NPC237649 |
Remote Similarity | 0.5823 | NPC117032 |
Remote Similarity | 0.5821 | NPC292834 |
Remote Similarity | 0.582 | NPC159178 |
Remote Similarity | 0.582 | NPC67585 |
Remote Similarity | 0.582 | NPC471307 |
Remote Similarity | 0.582 | NPC209764 |
Remote Similarity | 0.582 | NPC141139 |
Remote Similarity | 0.582 | NPC303967 |
Remote Similarity | 0.582 | NPC110420 |
Remote Similarity | 0.582 | NPC121872 |
Remote Similarity | 0.582 | NPC74936 |
Remote Similarity | 0.582 | NPC78041 |
Remote Similarity | 0.582 | NPC316108 |
Remote Similarity | 0.5814 | NPC329556 |
Remote Similarity | 0.5814 | NPC472691 |
Remote Similarity | 0.5814 | NPC475939 |
Remote Similarity | 0.5814 | NPC471829 |
Remote Similarity | 0.5814 | NPC474866 |
Remote Similarity | 0.5813 | NPC84317 |
Remote Similarity | 0.5811 | NPC132308 |
Remote Similarity | 0.5809 | NPC470764 |
Remote Similarity | 0.5809 | NPC470550 |
Remote Similarity | 0.5809 | NPC33742 |
Remote Similarity | 0.5806 | NPC322040 |
Remote Similarity | 0.5804 | NPC205946 |
Remote Similarity | 0.5802 | NPC472700 |
Remote Similarity | 0.5802 | NPC474973 |
Remote Similarity | 0.5802 | NPC474804 |
Remote Similarity | 0.5802 | NPC37622 |
Remote Similarity | 0.5802 | NPC130898 |
Remote Similarity | 0.5802 | NPC30594 |
TTD   | DIB000459 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 230.11 |
ALogP   | 0.2374 |
MLogP   | 2.45 |
XLogP   | 4.344 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 5 |
TPSA   | 50.69 |
RO5 Violation   | 0 |