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

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Chemoinformaics analysis of PROCYANIDIN-B-5


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 -3.796 nHRing 2
Solubility: LogP 1.844 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 0.931
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.04
Pgp-sub 0
HIA 0.972
CACO-2 -6.822
Distribution
MDCK 0.00000431
BBB 0.005
PPB 0.901687
VDSS 0.437
Metabolism
FU 0.0712699
CYP1A2-inh 0.012
CYP1A2-sub 0.13
CYP2c19-inh 0.021
CYP2c19-sub 0.047
CYP2c9-inh 0.541
CYP2c9-sub 0.843
CYP2d6-inh 0.003
CYP2d6-sub 0.23
CYP3a4-inh 0.065
CYP3a4-sub 0.483
Excretion
CL 12.504
T12 0.592
Toxicity
hERG 0.012
Ames 0.33
ROA 0.532
SkinSen 0.954
Carcinogencity 0.038
EI 0.898
Respiratory 0.021
NR-Aromatase 0.818
Antiviral Prediction
Antiviral Yes
Prediction 0.781583
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A database of all the medicinal plants having PAN India presence.
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