Drug ID:   | NPD616 |
Drug Name:   | |
Molecular Formula:   | C11H19NO |
Canonical SMILES:   | CN1CCC2(CC1)CC(=C)[C@H](O2)C |
Standard InCHI:   | InChI=1S/C11H19NO/c1-9-8-11(13-10(9)2)4-6-12(3)7-5-11/h10H,1,4-8H2,2-3H3/t10-/m1/s1 |
Standard InCHIKey:   | HDTOQYUZMCNTBZ-SNVBAGLBSA-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 |
---|---|---|
Remote Similarity | 0.6354 | NPC44514 |
Remote Similarity | 0.6341 | NPC471768 |
Remote Similarity | 0.6289 | NPC93179 |
Remote Similarity | 0.6222 | NPC110875 |
Remote Similarity | 0.6222 | NPC299808 |
Remote Similarity | 0.6222 | NPC72183 |
Remote Similarity | 0.6222 | NPC118844 |
Remote Similarity | 0.6197 | NPC319991 |
Remote Similarity | 0.6146 | NPC473289 |
Remote Similarity | 0.602 | NPC75523 |
Remote Similarity | 0.602 | NPC133420 |
Remote Similarity | 0.5942 | NPC277072 |
Remote Similarity | 0.5942 | NPC178263 |
Remote Similarity | 0.5895 | NPC241426 |
Remote Similarity | 0.589 | NPC143810 |
Remote Similarity | 0.589 | NPC83838 |
Remote Similarity | 0.5851 | NPC150041 |
Remote Similarity | 0.5844 | NPC327815 |
Remote Similarity | 0.5833 | NPC270813 |
Remote Similarity | 0.5758 | NPC279833 |
Remote Similarity | 0.5758 | NPC80439 |
Remote Similarity | 0.5758 | NPC6271 |
Remote Similarity | 0.5758 | NPC173690 |
Remote Similarity | 0.5732 | NPC470994 |
Remote Similarity | 0.573 | NPC75810 |
Remote Similarity | 0.5729 | NPC476344 |
Remote Similarity | 0.5714 | NPC314792 |
Remote Similarity | 0.57 | NPC64168 |
Remote Similarity | 0.5696 | NPC23721 |
Remote Similarity | 0.5607 | NPC304646 |
Remote Similarity | 0.5607 | NPC28280 |
Remote Similarity | 0.56 | NPC127824 |
Molecular Weight   | 181.15 |
ALogP   | -0.0423 |
MLogP   | 2.45 |
XLogP   | 1.022 |
HDA   | 2 |
HBD   | 0 |
Rotatable Bonds   | 2 |
TPSA   | 12.47 |
RO5 Violation   | 0 |