IPAD-DB ID | C00380 |
Name | Huperzine A |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 5 H 1 8 N 2 O |
Molecular Weight | 242.32 g/mol |
IUPAC Name | (13Z)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02, 7]trideca-2(7), 3, 11-trien-5-one |
InChI | InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11, 16)12-4-5-14(18)17-13(12)7-10/h3-5, 8, 10H, 6-7, 16H2, 1-2H3, (H, 17, 18)/b11-3- |
InChIKey | APLHEOBEIBHCHW-JYOAFUTRSA-N |
Canonical SMILES | CC=C1C2CC(=CC1(C3=C(C2)NC(=O)C=C3)N)C |
PubChem CID | 5852186 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 242.32 |
Hac(Computed by SwissADME) | 18 |
Volume(Computed by ADMETlab 2.0) | 259.928 |
Density(Computed by ADMETlab 2.0) | 0.932 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 12 |
nHet(Computed by ADMETlab 2.0) | 3 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 17 |
Flexibility(Computed by ADMETlab 2.0) | 0 |
Stero Centers(Computed by ADMETlab 2.0) | 2 |
LogS(Computed by ADMETlab 2.0) | -2.339 |
LogD(Computed by ADMETlab 2.0) | 2.661 |
logP(Computed by ADMETlab 2.0) | 2.038 |
TPSA(Computed by SwissADME) | 58.88 |
Hbond Acceptor(Computed by SwissADME) | 2 |
Hbond Donor(Computed by SwissADME) | 2 |
Rotatable Bonds(Computed by SwissADME) |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
P-gp Substrate(Computed by SwissADME) | Yes |
CYP1A2 Inhibitor(Computed by SwissADME) | No |
CYP2C19 Inhibitor(Computed by SwissADME) | No |
CYP2C9 Inhibitor(Computed by SwissADME) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -7.77 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 0 |
Bioavailability Score(Computed by SwissADME) | 0.55 |