Drug ID:   | NPD1448 |
Drug Name:   | |
Molecular Formula:   | C14H23NO3 |
Canonical SMILES:   | CC1CC(OC(=O)[C@@H]2CCC(=N2)O)CC(C1)(C)C |
Standard InCHI:   | InChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16)/t9?,10?,11-/m0/s1 |
Standard InCHIKey:   | FXAAOALUHHXBSO-ILDUYXDCSA-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 | 0.716 | NPC478256 |
Intermediate Similarity | 0.7108 | NPC43219 |
Intermediate Similarity | 0.7024 | NPC86064 |
Intermediate Similarity | 0.7 | NPC227051 |
Remote Similarity | 0.6889 | NPC145748 |
Remote Similarity | 0.6889 | NPC95478 |
Remote Similarity | 0.6889 | NPC155670 |
Remote Similarity | 0.6882 | NPC193386 |
Remote Similarity | 0.6809 | NPC477729 |
Remote Similarity | 0.6598 | NPC226513 |
Remote Similarity | 0.6593 | NPC47135 |
Remote Similarity | 0.6582 | NPC477644 |
Remote Similarity | 0.6522 | NPC323180 |
Remote Similarity | 0.6489 | NPC119633 |
Remote Similarity | 0.6489 | NPC321340 |
Remote Similarity | 0.6489 | NPC270957 |
Remote Similarity | 0.6489 | NPC171698 |
Remote Similarity | 0.6452 | NPC175419 |
Remote Similarity | 0.6404 | NPC316242 |
Remote Similarity | 0.6353 | NPC477642 |
Remote Similarity | 0.6353 | NPC476285 |
Remote Similarity | 0.6353 | NPC476291 |
Remote Similarity | 0.6333 | NPC478017 |
Remote Similarity | 0.6333 | NPC315131 |
Remote Similarity | 0.6333 | NPC315535 |
Remote Similarity | 0.6322 | NPC138435 |
Remote Similarity | 0.6316 | NPC323958 |
Remote Similarity | 0.6292 | NPC472594 |
Remote Similarity | 0.6267 | NPC19576 |
Remote Similarity | 0.6267 | NPC29950 |
Remote Similarity | 0.6267 | NPC322946 |
Remote Similarity | 0.625 | NPC327170 |
Remote Similarity | 0.625 | NPC329564 |
Remote Similarity | 0.622 | NPC145658 |
Remote Similarity | 0.6207 | NPC477641 |
Remote Similarity | 0.6207 | NPC477643 |
Remote Similarity | 0.6207 | NPC141325 |
Remote Similarity | 0.6207 | NPC320865 |
Remote Similarity | 0.618 | NPC476130 |
Remote Similarity | 0.618 | NPC476324 |
Remote Similarity | 0.6162 | NPC270005 |
Remote Similarity | 0.6162 | NPC208537 |
Remote Similarity | 0.6154 | NPC473984 |
Remote Similarity | 0.6136 | NPC476248 |
Remote Similarity | 0.6132 | NPC14537 |
Remote Similarity | 0.6126 | NPC106479 |
Remote Similarity | 0.6125 | NPC327748 |
Remote Similarity | 0.6125 | NPC317143 |
Remote Similarity | 0.6125 | NPC321468 |
Remote Similarity | 0.6125 | NPC316826 |
Remote Similarity | 0.6106 | NPC471117 |
Remote Similarity | 0.6106 | NPC471120 |
Remote Similarity | 0.6078 | NPC123141 |
Remote Similarity | 0.6076 | NPC317147 |
Remote Similarity | 0.6076 | NPC318260 |
Remote Similarity | 0.6075 | NPC473252 |
Remote Similarity | 0.6071 | NPC470108 |
Remote Similarity | 0.6067 | NPC472595 |
Remote Similarity | 0.6053 | NPC471121 |
Remote Similarity | 0.6053 | NPC9714 |
Remote Similarity | 0.6053 | NPC471118 |
Remote Similarity | 0.6047 | NPC475808 |
Remote Similarity | 0.6047 | NPC473985 |
Remote Similarity | 0.6047 | NPC474299 |
Remote Similarity | 0.6047 | NPC474298 |
Remote Similarity | 0.6047 | NPC28348 |
Remote Similarity | 0.6023 | NPC474403 |
Remote Similarity | 0.6019 | NPC4834 |
Remote Similarity | 0.6 | NPC470109 |
Remote Similarity | 0.6 | NPC320936 |
Remote Similarity | 0.5979 | NPC477728 |
Remote Similarity | 0.5962 | NPC220234 |
Remote Similarity | 0.5962 | NPC474952 |
Remote Similarity | 0.5962 | NPC234542 |
Remote Similarity | 0.593 | NPC470110 |
Remote Similarity | 0.5929 | NPC470540 |
Remote Similarity | 0.5926 | NPC473599 |
Remote Similarity | 0.5905 | NPC473224 |
Remote Similarity | 0.5882 | NPC470283 |
Remote Similarity | 0.587 | NPC233108 |
Remote Similarity | 0.5862 | NPC193280 |
Remote Similarity | 0.5862 | NPC314273 |
Remote Similarity | 0.5851 | NPC314466 |
Remote Similarity | 0.5833 | NPC119329 |
Remote Similarity | 0.5826 | NPC201968 |
Remote Similarity | 0.5826 | NPC147707 |
Remote Similarity | 0.5823 | NPC322573 |
Remote Similarity | 0.5818 | NPC67009 |
Remote Similarity | 0.5814 | NPC118524 |
Remote Similarity | 0.5806 | NPC253703 |
Remote Similarity | 0.5806 | NPC200085 |
Remote Similarity | 0.5806 | NPC314858 |
Remote Similarity | 0.5806 | NPC51695 |
Remote Similarity | 0.5804 | NPC12270 |
Remote Similarity | 0.5794 | NPC5864 |
Remote Similarity | 0.5794 | NPC124554 |
Remote Similarity | 0.5794 | NPC301148 |
Remote Similarity | 0.5785 | NPC204556 |
Remote Similarity | 0.578 | NPC36497 |
Remote Similarity | 0.5776 | NPC476956 |
Remote Similarity | 0.5769 | NPC189178 |
Remote Similarity | 0.5769 | NPC263065 |
Remote Similarity | 0.5766 | NPC474725 |
Remote Similarity | 0.575 | NPC38463 |
Remote Similarity | 0.5739 | NPC165396 |
Remote Similarity | 0.5738 | NPC476957 |
Remote Similarity | 0.5732 | NPC321536 |
Remote Similarity | 0.5732 | NPC254541 |
Remote Similarity | 0.5729 | NPC477730 |
Remote Similarity | 0.5727 | NPC42590 |
Remote Similarity | 0.5727 | NPC475800 |
Remote Similarity | 0.5714 | NPC327239 |
Remote Similarity | 0.5714 | NPC477867 |
Remote Similarity | 0.5714 | NPC327252 |
Remote Similarity | 0.57 | NPC203170 |
Remote Similarity | 0.5699 | NPC37681 |
Remote Similarity | 0.5688 | NPC124549 |
Remote Similarity | 0.5686 | NPC315237 |
Remote Similarity | 0.5686 | NPC471098 |
Remote Similarity | 0.5686 | NPC62263 |
Remote Similarity | 0.5686 | NPC173763 |
Remote Similarity | 0.567 | NPC15091 |
Remote Similarity | 0.5664 | NPC66862 |
Remote Similarity | 0.5664 | NPC34977 |
Remote Similarity | 0.5664 | NPC246399 |
Remote Similarity | 0.5663 | NPC143722 |
Remote Similarity | 0.5652 | NPC50694 |
Remote Similarity | 0.5652 | NPC471645 |
Remote Similarity | 0.5644 | NPC475801 |
Remote Similarity | 0.5644 | NPC474593 |
Remote Similarity | 0.5631 | NPC469998 |
Remote Similarity | 0.5625 | NPC471917 |
Remote Similarity | 0.5625 | NPC475743 |
Remote Similarity | 0.5625 | NPC192456 |
Remote Similarity | 0.5612 | NPC476523 |
Remote Similarity | 0.5612 | NPC477434 |
Remote Similarity | 0.561 | NPC189301 |
Remote Similarity | 0.561 | NPC176164 |
TTD   | DIB003019 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 253.17 |
ALogP   | 1.0534 |
MLogP   | 2.56 |
XLogP   | 3.124 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 7 |
TPSA   | 58.89 |
RO5 Violation   | 0 |