OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of (+)-Bebeerine


Physiochemical Properties
Molecular Weight 594.708 nRot 2
Heavy Atom Molecular Weight 556.404 nRig 42
Exact Molecular Weight 594.273 nRing 8
Solubility: LogS -3.11 nHRing 4
Solubility: LogP 5.035 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 44 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 8 APOL 92.4701
nHD 2 BPOL 48.4859
Medicinal Chemistry Properties
QED 0.27
Synth 5.764
Natural Product Likeliness 1.903
NR-PPAR-gamma 0.069
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.021
HIA 0.007
CACO-2 -5.52
Distribution
MDCK 0.0000199
BBB 0.166
PPB 0.872863
VDSS 0.997
Metabolism
FU 0.104995
CYP1A2-inh 0.069
CYP1A2-sub 0.965
CYP2c19-inh 0.056
CYP2c19-sub 0.953
CYP2c9-inh 0.032
CYP2c9-sub 0.418
CYP2d6-inh 0.017
CYP2d6-sub 0.952
CYP3a4-inh 0.036
CYP3a4-sub 0.949
Excretion
CL 9.83
T12 0.48
Toxicity
hERG 0.956
Ames 0.119
ROA 0.16
SkinSen 0.927
Carcinogencity 0.044
EI 0.004
Respiratory 0.348
NR-Aromatase 0.663
Antiviral Prediction
Antiviral Yes
Prediction 0.768155
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