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Chemoinformaics analysis of Procyanidin B3


Physiochemical Properties
Molecular Weight 578.526 nRot 3
Heavy Atom Molecular Weight 552.318 nRig 34
Exact Molecular Weight 578.142 nRing 6
Solubility: LogS -4.133 nHRing 2
Solubility: LogP 2.345 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 4
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 12 No. of Arom Bond 24
nHA 12 APOL 77.0606
nHD 10 BPOL 29.5554
Medicinal Chemistry Properties
QED 0.159
Synth 4.519
Natural Product Likeliness 1.929
NR-PPAR-gamma 0.266
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.044
Pgp-sub 0.003
HIA 0.909
CACO-2 -6.841
Distribution
MDCK 0.00000455
BBB 0.006
PPB 0.857751
VDSS 0.492
Metabolism
FU 0.138549
CYP1A2-inh 0.035
CYP1A2-sub 0.105
CYP2c19-inh 0.024
CYP2c19-sub 0.043
CYP2c9-inh 0.593
CYP2c9-sub 0.931
CYP2d6-inh 0.004
CYP2d6-sub 0.227
CYP3a4-inh 0.069
CYP3a4-sub 0.205
Excretion
CL 15.522
T12 0.808
Toxicity
hERG 0.098
Ames 0.336
ROA 0.366
SkinSen 0.972
Carcinogencity 0.044
EI 0.924
Respiratory 0.026
NR-Aromatase 0.726
Antiviral Prediction
Antiviral Yes
Prediction 0.798061
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