Drug ID:   | NPD814 |
Drug Name:   | |
Molecular Formula:   | C12H17NO |
Canonical SMILES:   | CCOc1ccc2c(c1)NCC2(C)C |
Standard InCHI:   | InChI=1S/C12H17NO/c1-4-14-9-5-6-10-11(7-9)13-8-12(10,2)3/h5-7,13H,4,8H2,1-3H3 |
Standard InCHIKey:   | ITLRQEKXUKZTPG-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 | 0.7989 | NPC243626 |
Intermediate Similarity | 0.7989 | NPC230313 |
Intermediate Similarity | 0.7853 | NPC70172 |
Intermediate Similarity | 0.7816 | NPC22476 |
Intermediate Similarity | 0.7764 | NPC469428 |
Intermediate Similarity | 0.7753 | NPC100863 |
Intermediate Similarity | 0.7733 | NPC473007 |
Intermediate Similarity | 0.7674 | NPC84478 |
Intermediate Similarity | 0.7657 | NPC474059 |
Intermediate Similarity | 0.7602 | NPC70092 |
Intermediate Similarity | 0.7571 | NPC473004 |
Intermediate Similarity | 0.7557 | NPC473008 |
Intermediate Similarity | 0.7554 | NPC477161 |
Intermediate Similarity | 0.7515 | NPC315498 |
Intermediate Similarity | 0.7515 | NPC230942 |
Intermediate Similarity | 0.7458 | NPC473569 |
Intermediate Similarity | 0.7433 | NPC477160 |
Intermediate Similarity | 0.7433 | NPC475133 |
Intermediate Similarity | 0.7425 | NPC24954 |
Intermediate Similarity | 0.7405 | NPC87714 |
Intermediate Similarity | 0.7363 | NPC72211 |
Intermediate Similarity | 0.7348 | NPC70259 |
Intermediate Similarity | 0.7318 | NPC203628 |
Intermediate Similarity | 0.7312 | NPC475147 |
Intermediate Similarity | 0.7293 | NPC205934 |
Intermediate Similarity | 0.7293 | NPC43787 |
Intermediate Similarity | 0.7283 | NPC329747 |
Intermediate Similarity | 0.7283 | NPC67904 |
Intermediate Similarity | 0.7251 | NPC85482 |
Intermediate Similarity | 0.7248 | NPC217277 |
Intermediate Similarity | 0.7234 | NPC226914 |
Intermediate Similarity | 0.7219 | NPC299582 |
Intermediate Similarity | 0.7207 | NPC477186 |
Intermediate Similarity | 0.7203 | NPC26524 |
Intermediate Similarity | 0.7166 | NPC162484 |
Intermediate Similarity | 0.7158 | NPC303214 |
Intermediate Similarity | 0.7158 | NPC13880 |
Intermediate Similarity | 0.7151 | NPC232600 |
Intermediate Similarity | 0.7151 | NPC232727 |
Intermediate Similarity | 0.7128 | NPC285558 |
Intermediate Similarity | 0.712 | NPC243834 |
Intermediate Similarity | 0.712 | NPC70956 |
Intermediate Similarity | 0.7119 | NPC176127 |
Intermediate Similarity | 0.7112 | NPC475085 |
Intermediate Similarity | 0.7112 | NPC475112 |
Intermediate Similarity | 0.7112 | NPC291535 |
Intermediate Similarity | 0.7105 | NPC475910 |
Intermediate Similarity | 0.7104 | NPC131017 |
Intermediate Similarity | 0.7097 | NPC127178 |
Intermediate Similarity | 0.709 | NPC476106 |
Intermediate Similarity | 0.7089 | NPC253429 |
Intermediate Similarity | 0.7072 | NPC76748 |
Intermediate Similarity | 0.7062 | NPC189661 |
Intermediate Similarity | 0.7059 | NPC476044 |
Intermediate Similarity | 0.7059 | NPC267423 |
Intermediate Similarity | 0.7047 | NPC119722 |
Intermediate Similarity | 0.7041 | NPC77777 |
Intermediate Similarity | 0.7037 | NPC14339 |
Intermediate Similarity | 0.7033 | NPC92111 |
Intermediate Similarity | 0.7029 | NPC473432 |
Intermediate Similarity | 0.702 | NPC328267 |
Intermediate Similarity | 0.7017 | NPC296527 |
Intermediate Similarity | 0.7011 | NPC73280 |
Remote Similarity | 0.6995 | NPC204970 |
Remote Similarity | 0.6989 | NPC285941 |
Remote Similarity | 0.6984 | NPC41216 |
Remote Similarity | 0.6982 | NPC160931 |
Remote Similarity | 0.6982 | NPC37205 |
Remote Similarity | 0.6978 | NPC174629 |
Remote Similarity | 0.6977 | NPC124433 |
Remote Similarity | 0.6977 | NPC293871 |
Remote Similarity | 0.6973 | NPC251090 |
Remote Similarity | 0.697 | NPC476069 |
Remote Similarity | 0.6961 | NPC21425 |
Remote Similarity | 0.6957 | NPC204546 |
Remote Similarity | 0.6957 | NPC307963 |
Remote Similarity | 0.6954 | NPC298486 |
Remote Similarity | 0.6949 | NPC72980 |
Remote Similarity | 0.6943 | NPC160692 |
Remote Similarity | 0.6943 | NPC269449 |
Remote Similarity | 0.6935 | NPC161804 |
Remote Similarity | 0.6932 | NPC225857 |
Remote Similarity | 0.6928 | NPC320242 |
Remote Similarity | 0.6923 | NPC469592 |
Remote Similarity | 0.6923 | NPC471080 |
Remote Similarity | 0.691 | NPC287588 |
Remote Similarity | 0.6904 | NPC195636 |
Remote Similarity | 0.6902 | NPC79213 |
Remote Similarity | 0.6891 | NPC201697 |
Remote Similarity | 0.6889 | NPC179704 |
Remote Similarity | 0.6888 | NPC470549 |
Remote Similarity | 0.6879 | NPC42383 |
Remote Similarity | 0.6872 | NPC127996 |
Remote Similarity | 0.6872 | NPC316981 |
Remote Similarity | 0.6869 | NPC473041 |
Remote Similarity | 0.6862 | NPC241263 |
Remote Similarity | 0.6859 | NPC470930 |
Remote Similarity | 0.6857 | NPC471604 |
Remote Similarity | 0.6856 | NPC167860 |
Remote Similarity | 0.6856 | NPC123976 |
Remote Similarity | 0.6853 | NPC97811 |
Remote Similarity | 0.6853 | NPC170114 |
Remote Similarity | 0.6851 | NPC249405 |
Remote Similarity | 0.6848 | NPC1820 |
Remote Similarity | 0.6845 | NPC26872 |
Remote Similarity | 0.6842 | NPC473005 |
Remote Similarity | 0.6842 | NPC199277 |
Remote Similarity | 0.6842 | NPC135887 |
Remote Similarity | 0.6837 | NPC473006 |
Remote Similarity | 0.6828 | NPC21890 |
Remote Similarity | 0.6826 | NPC60538 |
Remote Similarity | 0.6826 | NPC207824 |
Remote Similarity | 0.6825 | NPC138830 |
Remote Similarity | 0.6825 | NPC121772 |
Remote Similarity | 0.6824 | NPC78733 |
Remote Similarity | 0.6818 | NPC126556 |
Remote Similarity | 0.6798 | NPC127082 |
Remote Similarity | 0.6793 | NPC5630 |
Remote Similarity | 0.6788 | NPC198160 |
Remote Similarity | 0.6788 | NPC193777 |
Remote Similarity | 0.6788 | NPC130926 |
Remote Similarity | 0.6788 | NPC249583 |
Remote Similarity | 0.6786 | NPC10732 |
Remote Similarity | 0.6786 | NPC48353 |
Remote Similarity | 0.6786 | NPC219383 |
Remote Similarity | 0.6786 | NPC159815 |
Remote Similarity | 0.6784 | NPC469594 |
Remote Similarity | 0.6784 | NPC147091 |
Remote Similarity | 0.6782 | NPC471652 |
Remote Similarity | 0.6778 | NPC190461 |
Remote Similarity | 0.6776 | NPC46580 |
Remote Similarity | 0.6774 | NPC302001 |
Remote Similarity | 0.6772 | NPC208757 |
Remote Similarity | 0.6772 | NPC212163 |
Remote Similarity | 0.6769 | NPC11464 |
Remote Similarity | 0.6766 | NPC128476 |
Remote Similarity | 0.676 | NPC287152 |
Remote Similarity | 0.6755 | NPC472191 |
Remote Similarity | 0.6755 | NPC272706 |
Remote Similarity | 0.6754 | NPC52801 |
Remote Similarity | 0.6754 | NPC295898 |
Remote Similarity | 0.6749 | NPC231924 |
Remote Similarity | 0.6748 | NPC323204 |
Remote Similarity | 0.6748 | NPC470925 |
Remote Similarity | 0.6746 | NPC76213 |
Remote Similarity | 0.6746 | NPC277669 |
Remote Similarity | 0.674 | NPC98197 |
Remote Similarity | 0.6737 | NPC315957 |
Remote Similarity | 0.6737 | NPC329793 |
Remote Similarity | 0.6737 | NPC11017 |
Remote Similarity | 0.6734 | NPC305984 |
Remote Similarity | 0.6731 | NPC172403 |
Remote Similarity | 0.6727 | NPC294249 |
Remote Similarity | 0.6723 | NPC477185 |
Remote Similarity | 0.6722 | NPC283810 |
Remote Similarity | 0.6721 | NPC276674 |
Remote Similarity | 0.6721 | NPC33902 |
Remote Similarity | 0.672 | NPC234933 |
Remote Similarity | 0.6718 | NPC469589 |
Remote Similarity | 0.6716 | NPC477533 |
Remote Similarity | 0.671 | NPC250476 |
Remote Similarity | 0.671 | NPC136112 |
Remote Similarity | 0.671 | NPC141739 |
Remote Similarity | 0.6705 | NPC286871 |
Remote Similarity | 0.6705 | NPC85651 |
Remote Similarity | 0.6705 | NPC176983 |
Remote Similarity | 0.6704 | NPC477187 |
Remote Similarity | 0.6704 | NPC96890 |
Remote Similarity | 0.6704 | NPC283152 |
Remote Similarity | 0.6703 | NPC312531 |
Remote Similarity | 0.6703 | NPC62069 |
Remote Similarity | 0.6702 | NPC295676 |
Remote Similarity | 0.6701 | NPC4687 |
Remote Similarity | 0.6701 | NPC264176 |
Remote Similarity | 0.67 | NPC303658 |
Remote Similarity | 0.6687 | NPC264589 |
Remote Similarity | 0.6687 | NPC314682 |
Remote Similarity | 0.6686 | NPC203784 |
Remote Similarity | 0.6686 | NPC170503 |
Remote Similarity | 0.6686 | NPC475393 |
Remote Similarity | 0.6686 | NPC126519 |
Remote Similarity | 0.6686 | NPC13397 |
Remote Similarity | 0.6685 | NPC197335 |
Remote Similarity | 0.6683 | NPC198503 |
Remote Similarity | 0.6667 | NPC477564 |
Remote Similarity | 0.6667 | NPC19175 |
Remote Similarity | 0.6667 | NPC472103 |
Remote Similarity | 0.6667 | NPC247018 |
Remote Similarity | 0.6667 | NPC307123 |
Remote Similarity | 0.6667 | NPC10730 |
Remote Similarity | 0.6667 | NPC94174 |
Remote Similarity | 0.6667 | NPC10875 |
Remote Similarity | 0.6667 | NPC97870 |
Remote Similarity | 0.6667 | NPC115588 |
Remote Similarity | 0.6667 | NPC219397 |
Remote Similarity | 0.6667 | NPC2295 |
Remote Similarity | 0.6667 | NPC94943 |
Remote Similarity | 0.665 | NPC82541 |
Remote Similarity | 0.6649 | NPC176538 |
Remote Similarity | 0.6649 | NPC246140 |
Molecular Weight   | 191.13 |
ALogP   | 0.704 |
MLogP   | 2.56 |
XLogP   | 2.664 |
HDA   | 1 |
HBD   | 1 |
Rotatable Bonds   | 5 |
TPSA   | 21.26 |
RO5 Violation   | 0 |