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

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Chemoinformaics analysis of Bilobetin


Physiochemical Properties
Molecular Weight 552.491 nRot 4
Heavy Atom Molecular Weight 532.331 nRig 36
Exact Molecular Weight 552.106 nRing 6
Solubility: LogS -4.59 nHRing 2
Solubility: LogP 6.029 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 41 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 32
No. of Oxygen atom 10 No. of Arom Bond 34
nHA 10 APOL 73.1259
nHD 5 BPOL 27.0081
Medicinal Chemistry Properties
QED 0.19
Synth 3.01
Natural Product Likeliness 1.135
NR-PPAR-gamma 0.979
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.063
Pgp-sub 0.075
HIA 0.505
CACO-2 -5.168
Distribution
MDCK 0.00000957
BBB 0.001
PPB 0.952255
VDSS 0.485
Metabolism
FU 0.0617754
CYP1A2-inh 0.865
CYP1A2-sub 0.2
CYP2c19-inh 0.78
CYP2c19-sub 0.039
CYP2c9-inh 0.571
CYP2c9-sub 0.934
CYP2d6-inh 0.156
CYP2d6-sub 0.735
CYP3a4-inh 0.247
CYP3a4-sub 0.076
Excretion
CL 4.241
T12 0.521
Toxicity
hERG 0.055
Ames 0.264
ROA 0.067
SkinSen 0.774
Carcinogencity 0.043
EI 0.872
Respiratory 0.052
NR-Aromatase 0.969
Antiviral Prediction
Antiviral Yes
Prediction 0.694432
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