Drug ID: | NPD3997 |
Drug Name: | Levoleucovorin |
Molecular Formula: | C20H23N7O7 |
Canonical SMILES: | O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(O)nc(=N)[nH]2 |
Standard InCHI: | InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1 |
Standard InCHIKey: | VVIAGPKUTFNRDU-STQMWFEESA-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
TTD | |
DrugBank | DB11596 |
ChEMBL | CHEMBL1908841 |
IUPHAR/BPS | |
PharmaGKB | PA450198 |
KEGG Drug | D04715 |
PubChem CID | |
ChEBI | 63606 |
CAS Number | 68538-85-2 |
Molecular Weight | 473.17 |
ALogP | -3.7521 |
MLogP | 2.12 |
XLogP | -0.04 |
HDA | 14 |
HBD | 8 |
Rotatable Bonds | 14 |
TPSA | 216.54 |
RO5 Violation | 3 |