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Chemoinformaics analysis of Procyanidin B4


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 -4.35 nHRing 2
Solubility: LogP 2.247 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 0.186
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.033
Pgp-sub 0.001
HIA 0.907
CACO-2 -6.889
Distribution
MDCK 0.00000452
BBB 0.004
PPB 0.879726
VDSS 0.405
Metabolism
FU 0.0949074
CYP1A2-inh 0.033
CYP1A2-sub 0.094
CYP2c19-inh 0.023
CYP2c19-sub 0.043
CYP2c9-inh 0.606
CYP2c9-sub 0.946
CYP2d6-inh 0.003
CYP2d6-sub 0.215
CYP3a4-inh 0.063
CYP3a4-sub 0.223
Excretion
CL 14.29
T12 0.805
Toxicity
hERG 0.084
Ames 0.37
ROA 0.479
SkinSen 0.968
Carcinogencity 0.042
EI 0.923
Respiratory 0.027
NR-Aromatase 0.649
Antiviral Prediction
Antiviral Yes
Prediction 0.798061
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