| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 9th, 2004 | 16 | Yes |
Popular Name: SECURININE SECURININE
Find On: PubMed — Wikipedia — Google
CAS Numbers: 5588-52-3 , 5610-40-2 , 6704-68-3 , [5588-52-3]
(6S,11aR,11bS)-9,10,11,11a-tetrahydro-8H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one
5610-40-2; Prestwick_107; Securinine
8H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one, 9,10,11,11a-tetrahydro-, (6S,11aR,11bS)-
rac-(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.0~1,11~.0~2,7~]pentadeca-9,11-dien-13-one
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.98 | 7.36 | -44.73 | 1 | 3 | 1 | 31 | 218.276 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Target | 72 kDa type IV collagenase(P08253) | Herbal Ingredients Targets |
| Purity | 95% | Fluorochem |
| Therapy | GABAA receptor blocker, CNS stimulant | SMDC Pharmakon |
