Common name
berberine
Formula
C20H18NO4
CAS
2086-83-1
IUPAC name
5,6-dihydro-9,10-dimethoxy-1,3-benzodioxolo[5,6-a]benzo[g]quinolizinium
SMILES
COc1ccc2cc3c4cc5c(cc4CC[n+]3cc2c1OC)OCO5
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
Physicochemical Properties
Molecular weight:
Molar refractivity:
Num. bonds:
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Num. nitrogen atom:
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Complexity of system:
Lipophilicity
ALogP:
MLogP:
XLogP:
Water Solubility
CLogS:
Geometric
PPSA-1:
PNSA-1:
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RNCS:
THSA:
TPSA:
RHSA:
RPSA:
Electrostatic
RPCG:
RNCG:
Flexibility
Num. Rot. bonds: 2
Frac. of Rot. bonds:
AgroPAD
Photostability
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Topological
topoRadius:
topoDiameter:
TopoPSA:
Fungicide-likeness scores
The higher the score, the better the fungicide-likeness
RDL:
QEF:
Gau:
