Drug ID:   | NPD377 |
Drug Name:   | Malathion |
Molecular Formula:   | C10H19O6PS2 |
Canonical SMILES:   | CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC |
Standard InCHI:   | InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 |
Standard InCHIKey:   | JXSJBGJIGXNWCI-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL |
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 | 0.7317 | NPC108238 |
Remote Similarity | 0.6585 | NPC180423 |
Remote Similarity | 0.6279 | NPC12904 |
Remote Similarity | 0.6136 | NPC286695 |
Remote Similarity | 0.6136 | NPC41007 |
Remote Similarity | 0.6136 | NPC178643 |
Remote Similarity | 0.6136 | NPC168714 |
Remote Similarity | 0.6136 | NPC35371 |
Remote Similarity | 0.6098 | NPC143211 |
Remote Similarity | 0.6 | NPC154396 |
Remote Similarity | 0.6 | NPC125506 |
Remote Similarity | 0.5854 | NPC166804 |
Remote Similarity | 0.5814 | NPC127696 |
Remote Similarity | 0.5778 | NPC322892 |
Remote Similarity | 0.5745 | NPC80396 |
Remote Similarity | 0.5745 | NPC154642 |
Remote Similarity | 0.5745 | NPC80641 |
Remote Similarity | 0.5714 | NPC81263 |
Remote Similarity | 0.5682 | NPC21374 |
Remote Similarity | 0.5682 | NPC16947 |
Remote Similarity | 0.5652 | NPC140229 |
Remote Similarity | 0.5625 | NPC14608 |
Remote Similarity | 0.561 | NPC3693 |
Remote Similarity | 0.561 | NPC41485 |
Remote Similarity | 0.561 | NPC32280 |
Remote Similarity | 0.561 | NPC28246 |
TTD   | DAP000895 |
DrugBank   | DB00772 |
ChEMBL   | CHEMBL1200468 |
IUPHAR/BPS   | |
PharmaGKB   | PA164748092 |
KEGG Drug   | D00534 |
PubChem CID   | 4004 |
ChEBI   | 6651 |
CAS Number   | 121-75-5 |
Molecular Weight   | 330.04 |
ALogP   | 1.9641 |
MLogP   | 1.57 |
XLogP   | 2.007 |
HDA   | 6 |
HBD   | 0 |
Rotatable Bonds   | 15 |
TPSA   | 138.26 |
RO5 Violation   | 1 |