Drug ID:   | NPD9437 |
Drug Name:   | |
Molecular Formula:   | C8H15NO2 |
Canonical SMILES:   | CN(CCOC(=O)C(=C)C)C |
Standard InCHI:   | InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3 |
Standard InCHIKey:   | JKNCOURZONDCGV-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 | 0.7143 | NPC159773 |
Remote Similarity | 0.6809 | NPC1591 |
Remote Similarity | 0.6731 | NPC312547 |
Remote Similarity | 0.6613 | NPC14437 |
Remote Similarity | 0.6613 | NPC270412 |
Remote Similarity | 0.6415 | NPC51329 |
Remote Similarity | 0.6364 | NPC68577 |
Remote Similarity | 0.625 | NPC223675 |
Remote Similarity | 0.614 | NPC15789 |
Remote Similarity | 0.614 | NPC236338 |
Remote Similarity | 0.6122 | NPC65353 |
Remote Similarity | 0.6042 | NPC63354 |
Remote Similarity | 0.5962 | NPC281043 |
Remote Similarity | 0.5932 | NPC35816 |
Remote Similarity | 0.5932 | NPC325180 |
Remote Similarity | 0.5926 | NPC40805 |
Remote Similarity | 0.5821 | NPC112312 |
Remote Similarity | 0.5714 | NPC26600 |
Remote Similarity | 0.5714 | NPC47946 |
Remote Similarity | 0.5694 | NPC252503 |
Remote Similarity | 0.569 | NPC135698 |
Remote Similarity | 0.566 | NPC297608 |
Remote Similarity | 0.5625 | NPC59650 |
Remote Similarity | 0.5614 | NPC197467 |
Molecular Weight   | 157.11 |
ALogP   | 1.3038 |
MLogP   | 2.01 |
XLogP   | 0.567 |
HDA   | 3 |
HBD   | 0 |
Rotatable Bonds   | 8 |
TPSA   | 29.54 |
RO5 Violation   | 0 |