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Chemoinformaics analysis of Procyanidin B6


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 -4.065 nHRing 2
Solubility: LogP 2.138 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 4.527
Natural Product Likeliness 1.861
NR-PPAR-gamma 0.42
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.042
Pgp-sub 0.006
HIA 0.952
CACO-2 -6.864
Distribution
MDCK 0.00000416
BBB 0.004
PPB 0.889047
VDSS 0.508
Metabolism
FU 0.100466
CYP1A2-inh 0.035
CYP1A2-sub 0.105
CYP2c19-inh 0.023
CYP2c19-sub 0.045
CYP2c9-inh 0.639
CYP2c9-sub 0.754
CYP2d6-inh 0.003
CYP2d6-sub 0.216
CYP3a4-inh 0.079
CYP3a4-sub 0.275
Excretion
CL 12.344
T12 0.802
Toxicity
hERG 0.038
Ames 0.395
ROA 0.338
SkinSen 0.967
Carcinogencity 0.053
EI 0.917
Respiratory 0.017
NR-Aromatase 0.689
Antiviral Prediction
Antiviral Yes
Prediction 0.781583
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