Drug ID:   | NPD608 |
Drug Name:   | Amobarbital Sodium |
Molecular Formula:   | C11H18N2O3.Na |
Canonical SMILES:   | CCC1(CCC(C)C)C(=NC(=O)N=C1O)[O-].[Na+] |
Standard InCHI:   | InChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1 |
Standard InCHIKey:   | BNHGKKNINBGEQL-UHFFFAOYSA-M |
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 | 0.7966 | NPC21848 |
Intermediate Similarity | 0.7966 | NPC124849 |
Remote Similarity | 0.6607 | NPC180402 |
Remote Similarity | 0.6607 | NPC87359 |
Remote Similarity | 0.6441 | NPC137327 |
Remote Similarity | 0.5769 | NPC61665 |
Remote Similarity | 0.5769 | NPC328441 |
Remote Similarity | 0.5738 | NPC471131 |
Remote Similarity | 0.5667 | NPC21142 |
Remote Similarity | 0.5667 | NPC80350 |
Molecular Weight   | 225.12 |
ALogP   | -0.9105 |
MLogP   | 2.12 |
XLogP   | 3.069 |
HDA   | 5 |
HBD   | 1 |
Rotatable Bonds   | 9 |
TPSA   | 85.08 |
RO5 Violation   | 0 |