Drug ID:   | NPD2598 |
Drug Name:   | |
Molecular Formula:   | C17H23ClO4 |
Canonical SMILES:   | CCOC(=O)C1(CCCCCCOc2ccc(cc2)Cl)OC1 |
Standard InCHI:   | InChI=1S/C17H23ClO4/c1-2-20-16(19)17(13-22-17)11-5-3-4-6-12-21-15-9-7-14(18)8-10-15/h7-10H,2-6,11-13H2,1H3 |
Standard InCHIKey:   | DZLOHEOHWICNIL-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 | 0.7899 | NPC66643 |
Intermediate Similarity | 0.7769 | NPC161768 |
Intermediate Similarity | 0.7643 | NPC273984 |
Intermediate Similarity | 0.7518 | NPC170749 |
Intermediate Similarity | 0.7444 | NPC204617 |
Intermediate Similarity | 0.7444 | NPC293424 |
Intermediate Similarity | 0.7338 | NPC329272 |
Intermediate Similarity | 0.7329 | NPC86087 |
Intermediate Similarity | 0.7324 | NPC11173 |
Intermediate Similarity | 0.7299 | NPC90577 |
Intermediate Similarity | 0.7299 | NPC151237 |
Intermediate Similarity | 0.7287 | NPC259554 |
Intermediate Similarity | 0.7267 | NPC76657 |
Intermediate Similarity | 0.7248 | NPC183646 |
Intermediate Similarity | 0.7248 | NPC119640 |
Intermediate Similarity | 0.7244 | NPC473855 |
Intermediate Similarity | 0.7218 | NPC51345 |
Intermediate Similarity | 0.7206 | NPC230951 |
Intermediate Similarity | 0.72 | NPC476457 |
Intermediate Similarity | 0.7188 | NPC1065 |
Intermediate Similarity | 0.7185 | NPC152159 |
Intermediate Similarity | 0.7181 | NPC182475 |
Intermediate Similarity | 0.7162 | NPC282973 |
Intermediate Similarity | 0.7161 | NPC470380 |
Intermediate Similarity | 0.7122 | NPC320287 |
Intermediate Similarity | 0.712 | NPC132725 |
Intermediate Similarity | 0.7111 | NPC217423 |
Intermediate Similarity | 0.7109 | NPC17537 |
Intermediate Similarity | 0.7086 | NPC304956 |
Intermediate Similarity | 0.708 | NPC474874 |
Intermediate Similarity | 0.7075 | NPC71638 |
Intermediate Similarity | 0.7075 | NPC64230 |
Intermediate Similarity | 0.7059 | NPC159916 |
Intermediate Similarity | 0.7051 | NPC282294 |
Intermediate Similarity | 0.705 | NPC27198 |
Intermediate Similarity | 0.7045 | NPC233238 |
Intermediate Similarity | 0.7042 | NPC223807 |
Intermediate Similarity | 0.7039 | NPC53884 |
Intermediate Similarity | 0.7039 | NPC258671 |
Intermediate Similarity | 0.7031 | NPC283546 |
Intermediate Similarity | 0.7027 | NPC471068 |
Intermediate Similarity | 0.7027 | NPC471069 |
Intermediate Similarity | 0.7023 | NPC234639 |
Intermediate Similarity | 0.7021 | NPC280767 |
Intermediate Similarity | 0.702 | NPC110305 |
Intermediate Similarity | 0.7014 | NPC282230 |
Intermediate Similarity | 0.7014 | NPC183348 |
Intermediate Similarity | 0.7007 | NPC98748 |
Intermediate Similarity | 0.7007 | NPC264976 |
Intermediate Similarity | 0.7007 | NPC234956 |
Intermediate Similarity | 0.7 | NPC151530 |
Intermediate Similarity | 0.7 | NPC157473 |
Intermediate Similarity | 0.7 | NPC473942 |
Intermediate Similarity | 0.7 | NPC14141 |
Intermediate Similarity | 0.7 | NPC244876 |
Intermediate Similarity | 0.7 | NPC21238 |
Remote Similarity | 0.6981 | NPC313922 |
Remote Similarity | 0.698 | NPC471071 |
Remote Similarity | 0.698 | NPC471072 |
Remote Similarity | 0.698 | NPC471070 |
Remote Similarity | 0.6972 | NPC474476 |
Remote Similarity | 0.697 | NPC231251 |
Remote Similarity | 0.697 | NPC88868 |
Remote Similarity | 0.697 | NPC25067 |
Remote Similarity | 0.6966 | NPC470976 |
Remote Similarity | 0.6966 | NPC108553 |
Remote Similarity | 0.6966 | NPC15083 |
Remote Similarity | 0.6966 | NPC470977 |
Remote Similarity | 0.6966 | NPC196979 |
Remote Similarity | 0.6963 | NPC188907 |
Remote Similarity | 0.6957 | NPC193193 |
Remote Similarity | 0.6957 | NPC31314 |
Remote Similarity | 0.6957 | NPC473290 |
Remote Similarity | 0.6957 | NPC471504 |
Remote Similarity | 0.6953 | NPC298224 |
Remote Similarity | 0.695 | NPC470163 |
Remote Similarity | 0.695 | NPC470162 |
Remote Similarity | 0.695 | NPC89630 |
Remote Similarity | 0.6948 | NPC221383 |
Remote Similarity | 0.6948 | NPC143892 |
Remote Similarity | 0.6948 | NPC283081 |
Remote Similarity | 0.6948 | NPC299090 |
Remote Similarity | 0.6947 | NPC291837 |
Remote Similarity | 0.6944 | NPC170546 |
Remote Similarity | 0.6944 | NPC66246 |
Remote Similarity | 0.6944 | NPC241354 |
Remote Similarity | 0.694 | NPC109241 |
Remote Similarity | 0.6939 | NPC34456 |
Remote Similarity | 0.6939 | NPC477210 |
Remote Similarity | 0.6939 | NPC471029 |
Remote Similarity | 0.6934 | NPC205502 |
Remote Similarity | 0.6929 | NPC469927 |
Remote Similarity | 0.6929 | NPC475692 |
Remote Similarity | 0.6929 | NPC474283 |
Remote Similarity | 0.6929 | NPC311219 |
Remote Similarity | 0.6928 | NPC195920 |
Remote Similarity | 0.6928 | NPC37488 |
Remote Similarity | 0.6923 | NPC176971 |
Remote Similarity | 0.6923 | NPC264428 |
Remote Similarity | 0.6918 | NPC280476 |
Remote Similarity | 0.6918 | NPC119985 |
Remote Similarity | 0.6906 | NPC322569 |
Remote Similarity | 0.6899 | NPC38209 |
Remote Similarity | 0.689 | NPC234053 |
Remote Similarity | 0.6883 | NPC475864 |
Remote Similarity | 0.6879 | NPC236981 |
Remote Similarity | 0.6879 | NPC475691 |
Remote Similarity | 0.6875 | NPC307425 |
Remote Similarity | 0.6875 | NPC472623 |
Remote Similarity | 0.6867 | NPC476025 |
Remote Similarity | 0.6867 | NPC475028 |
Remote Similarity | 0.6866 | NPC48525 |
Remote Similarity | 0.6861 | NPC45104 |
Remote Similarity | 0.6861 | NPC471503 |
Remote Similarity | 0.6861 | NPC471498 |
Remote Similarity | 0.6857 | NPC14287 |
Remote Similarity | 0.6846 | NPC238115 |
Remote Similarity | 0.6846 | NPC473393 |
Remote Similarity | 0.6846 | NPC128730 |
Remote Similarity | 0.6842 | NPC31751 |
Remote Similarity | 0.6842 | NPC253481 |
Remote Similarity | 0.6842 | NPC253722 |
Remote Similarity | 0.6839 | NPC474317 |
Remote Similarity | 0.6835 | NPC295650 |
Remote Similarity | 0.6831 | NPC221798 |
Remote Similarity | 0.6828 | NPC473247 |
Remote Similarity | 0.6828 | NPC238309 |
Remote Similarity | 0.6828 | NPC473019 |
Remote Similarity | 0.6821 | NPC147379 |
Remote Similarity | 0.6818 | NPC10302 |
Remote Similarity | 0.6818 | NPC105381 |
Remote Similarity | 0.6815 | NPC303522 |
Remote Similarity | 0.6815 | NPC477941 |
Remote Similarity | 0.6806 | NPC37512 |
Remote Similarity | 0.6806 | NPC293641 |
Remote Similarity | 0.6806 | NPC20287 |
Remote Similarity | 0.6806 | NPC293387 |
Remote Similarity | 0.6806 | NPC12022 |
Remote Similarity | 0.6806 | NPC20404 |
Remote Similarity | 0.6803 | NPC269421 |
Remote Similarity | 0.6803 | NPC470160 |
Remote Similarity | 0.6803 | NPC470859 |
Remote Similarity | 0.68 | NPC477534 |
Remote Similarity | 0.6797 | NPC107101 |
Remote Similarity | 0.6795 | NPC474255 |
Remote Similarity | 0.6795 | NPC474220 |
Remote Similarity | 0.6795 | NPC129650 |
Remote Similarity | 0.6795 | NPC473428 |
Remote Similarity | 0.6795 | NPC471618 |
Remote Similarity | 0.6794 | NPC326447 |
Remote Similarity | 0.6788 | NPC470860 |
Remote Similarity | 0.6788 | NPC33717 |
Remote Similarity | 0.6786 | NPC267064 |
Remote Similarity | 0.6783 | NPC4164 |
Remote Similarity | 0.6783 | NPC88403 |
Remote Similarity | 0.6781 | NPC30390 |
Remote Similarity | 0.6781 | NPC2989 |
Remote Similarity | 0.6781 | NPC146615 |
Remote Similarity | 0.6779 | NPC470990 |
Remote Similarity | 0.6779 | NPC476018 |
Remote Similarity | 0.6779 | NPC211386 |
Remote Similarity | 0.6779 | NPC475011 |
Remote Similarity | 0.6779 | NPC469675 |
Remote Similarity | 0.6779 | NPC475029 |
Remote Similarity | 0.6776 | NPC477537 |
Remote Similarity | 0.6776 | NPC475044 |
Remote Similarity | 0.6776 | NPC477535 |
Remote Similarity | 0.6776 | NPC248795 |
Remote Similarity | 0.6776 | NPC475063 |
Remote Similarity | 0.6774 | NPC171656 |
Remote Similarity | 0.6774 | NPC294365 |
Remote Similarity | 0.6772 | NPC300329 |
Remote Similarity | 0.6767 | NPC149545 |
Remote Similarity | 0.6763 | NPC43435 |
Remote Similarity | 0.6761 | NPC470887 |
Remote Similarity | 0.6761 | NPC279379 |
Remote Similarity | 0.6759 | NPC217431 |
Remote Similarity | 0.6759 | NPC226661 |
Remote Similarity | 0.6759 | NPC278308 |
Remote Similarity | 0.6759 | NPC201419 |
Remote Similarity | 0.6757 | NPC475468 |
Remote Similarity | 0.6757 | NPC2363 |
Remote Similarity | 0.6757 | NPC477536 |
Remote Similarity | 0.6757 | NPC205915 |
Remote Similarity | 0.6757 | NPC7526 |
Remote Similarity | 0.6757 | NPC222036 |
Remote Similarity | 0.6755 | NPC475005 |
Remote Similarity | 0.6755 | NPC253616 |
Remote Similarity | 0.6755 | NPC474943 |
Remote Similarity | 0.6755 | NPC107571 |
Remote Similarity | 0.6755 | NPC284409 |
Remote Similarity | 0.6752 | NPC475904 |
Remote Similarity | 0.6752 | NPC474270 |
Remote Similarity | 0.6752 | NPC211811 |
Remote Similarity | 0.6741 | NPC280760 |
Remote Similarity | 0.6738 | NPC314329 |
Remote Similarity | 0.6738 | NPC194416 |
Remote Similarity | 0.6738 | NPC177291 |
Remote Similarity | 0.6735 | NPC474143 |
Remote Similarity | 0.6735 | NPC474246 |
Molecular Weight   | 326.13 |
ALogP   | -0.4604 |
MLogP   | 2.78 |
XLogP   | 3.965 |
HDA   | 3 |
HBD   | 0 |
Rotatable Bonds   | 13 |
TPSA   | 48.06 |
RO5 Violation   | 1 |