Drug ID: | NPD3618 |
Drug Name: | HF-0299 |
Molecular Formula: | C19H26O3 |
Canonical SMILES: | O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CCC2=O)C)C |
Standard InCHI: | InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1 |
Standard InCHIKey: | WSCUHXPGYUMQEX-KCZNZURUSA-N |
Max Developmental Stage: | Phase 1 |
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 | DIB011099 |
DrugBank | |
ChEMBL | |
IUPHAR/BPS | |
PharmaGKB | |
KEGG Drug | |
PubChem CID | |
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CAS Number |
Molecular Weight | 302.19 |
ALogP | 0.0649 |
MLogP | 3.22 |
XLogP | 1.154 |
HDA | 3 |
HBD | 1 |
Rotatable Bonds | 3 |
TPSA | 54.37 |
RO5 Violation | 0 |