Drug ID: | NPD1088 |
Drug Name: | |
Molecular Formula: | C13H18O2 |
Canonical SMILES: | C[C@@H](c1ccc(cc1)C(C)(C)C)C(=O)O |
Standard InCHI: | InChI=1S/C13H18O2/c1-9(12(14)15)10-5-7-11(8-6-10)13(2,3)4/h5-9H,1-4H3,(H,14,15)/t9-/m0/s1 |
Standard InCHIKey: | YEUZPPMNBARTOY-VIFPVBQESA-N |
Max Developmental Stage: | Approved |
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 | DIB008368 |
DrugBank | |
ChEMBL | |
IUPHAR/BPS | |
PharmaGKB | |
KEGG Drug | |
PubChem CID | |
ChEBI | |
CAS Number |
Molecular Weight | 206.13 |
ALogP | 1.6112 |
MLogP | 2.67 |
XLogP | 5.379 |
HDA | 2 |
HBD | 1 |
Rotatable Bonds | 8 |
TPSA | 37.3 |
RO5 Violation | 1 |