Drug ID: | NPD3926 |
Drug Name: | BNC-105 |
Molecular Formula: | C20H21O10P |
Canonical SMILES: | COc1cc(cc(c1OC)OC)C(=O)c1c(C)oc2c1ccc(c2OP(=O)([O-])[O-])OC |
Standard InCHI: | InChI=1S/C20H21O10P/c1-10-16(17(21)11-8-14(26-3)19(28-5)15(9-11)27-4)12-6-7-13(25-2)20(18(12)29-10)30-31(22,23)24/h6-9H,1-5H3,(H2,22,23,24)/p-2 |
Standard InCHIKey: | MYDHDVLPMRNDAZ-UHFFFAOYSA-L |
Max Developmental Stage: | Phase 2 |
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
TTD | DIB013712 |
DrugBank | |
ChEMBL | |
IUPHAR/BPS | |
PharmaGKB | |
KEGG Drug | |
PubChem CID | |
ChEBI | |
CAS Number |
Molecular Weight | 450.07 |
ALogP | -1.9373 |
MLogP | 2.45 |
XLogP | 0.579 |
HDA | 4 |
HBD | 0 |
Rotatable Bonds | 15 |
TPSA | 149.36 |
RO5 Violation | 0 |