IPAD-DB ID | C00619 |
Name | Berberine |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 0 H 1 8 N O 4 + |
Molecular Weight | 336.4 g/mol |
IUPAC Name | 16, 17-dimethoxy-5, 7-dioxa-13-azoniapentacyclo[11.8.0.02, 10.04, 8.015, 20]henicosa-1(13), 2, 4(8), 9, 14, 16, 18, 20-octaene |
InChI | InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4, 7-10H, 5-6, 11H2, 1-2H3/q+1 |
InChIKey | YBHILYKTIRIUTE-UHFFFAOYSA-N |
Canonical SMILES | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC |
PubChem CID | 2353 |
DrugBank Accession Number | DB04115 |
CAS Registry Number | 2086-83-1 |
Molecular Weight(Computed by SwissADME) | 336.36 |
Hac(Computed by SwissADME) | 25 |
Volume(Computed by ADMETlab 2.0) | 338.078 |
Density(Computed by ADMETlab 2.0) | 0.994 |
nRing(Computed by ADMETlab 2.0) | 5 |
MaxRing(Computed by ADMETlab 2.0) | 21 |
nHet(Computed by ADMETlab 2.0) | 5 |
fChar(Computed by ADMETlab 2.0) | 1 |
nRig(Computed by ADMETlab 2.0) | 25 |
Flexibility(Computed by ADMETlab 2.0) | 0.08 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -6.311 |
LogD(Computed by ADMETlab 2.0) | 3.482 |
logP(Computed by ADMETlab 2.0) | 3.1 |
TPSA(Computed by SwissADME) | 40.80 Ų |
Hbond Acceptor(Computed by SwissADME) | 4 |
Hbond Donor(Computed by SwissADME) | 0 |
Rotatable Bonds(Computed by SwissADME) | 2 |
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) | Yes |
CYP2C19 Inhibitor(Computed by SwissADME) | No |
CYP2C9 Inhibitor(Computed by SwissADME) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -5.78 cm/s |
Lipinski(Computed by SwissADME) | |
Ghose(Computed by SwissADME) | |
Veber(Computed by SwissADME) | |
Egan(Computed by SwissADME) | |
Muegge(Computed by SwissADME) | |
Bioavailability Score(Computed by SwissADME) |