Drug ID:   | NPD2271 |
Drug Name:   | C31G |
Molecular Formula:   | C16H33NO2.C14H31NO |
Canonical SMILES:   | CCCCCCCCCCCCN(=O)(C)C.CCCCCCCCCCCC[N+](CC(=O)[O-])(C)C |
Standard InCHI:   | InChI=1S/C16H33NO2.C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-15H2,1-3H3;4-14H2,1-3H3 |
Standard InCHIKey:   | KMCBHFNNVRCAAH-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 3 |
Max Developmental Stage Source:   | DrugBank |
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 | 0.6905 | NPC59650 |
Remote Similarity | 0.6364 | NPC8488 |
Remote Similarity | 0.6364 | NPC274499 |
Remote Similarity | 0.6364 | NPC333075 |
Remote Similarity | 0.6296 | NPC329181 |
Remote Similarity | 0.6296 | NPC319110 |
Remote Similarity | 0.6 | NPC141914 |
Remote Similarity | 0.5957 | NPC1591 |
Remote Similarity | 0.5957 | NPC229838 |
Remote Similarity | 0.5938 | NPC326651 |
Remote Similarity | 0.5938 | NPC322319 |
Remote Similarity | 0.5938 | NPC325117 |
Remote Similarity | 0.5932 | NPC278209 |
Remote Similarity | 0.587 | NPC323644 |
Remote Similarity | 0.5857 | NPC281154 |
Remote Similarity | 0.5789 | NPC471607 |
Remote Similarity | 0.5738 | NPC319991 |
Remote Similarity | 0.5714 | NPC473035 |
Remote Similarity | 0.5714 | NPC326791 |
Remote Similarity | 0.56 | NPC471575 |
Remote Similarity | 0.56 | NPC471440 |
TTD   | |
DrugBank   | DB05398 |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 271.25 |
ALogP   | -5.1758 |
MLogP   | 2.89 |
XLogP   | 4.675 |
HDA   | 2 |
HBD   | 0 |
Rotatable Bonds   | 17 |
TPSA   | 40.13 |
RO5 Violation   | 1 |