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

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Chemoinformaics analysis of PROCYANIDIN A4


Physiochemical Properties
Molecular Weight 592.509 nRot 2
Heavy Atom Molecular Weight 568.317 nRig 37
Exact Molecular Weight 592.122 nRing 7
Solubility: LogS -3.571 nHRing 3
Solubility: LogP 1.99 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 43 No. of Aromatic Carbocycles 4
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 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 13 No. of Arom Bond 24
nHA 13 APOL 76.529
nHD 10 BPOL 29.285
Medicinal Chemistry Properties
QED 0.151
Synth 5.475
Natural Product Likeliness 2.238
NR-PPAR-gamma 0.912
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.036
Pgp-sub 0.001
HIA 0.96
CACO-2 -6.805
Distribution
MDCK 0.00000441
BBB 0.002
PPB 0.874266
VDSS 0.444
Metabolism
FU 0.0926046
CYP1A2-inh 0.01
CYP1A2-sub 0.093
CYP2c19-inh 0.008
CYP2c19-sub 0.045
CYP2c9-inh 0.22
CYP2c9-sub 0.501
CYP2d6-inh 0.001
CYP2d6-sub 0.161
CYP3a4-inh 0.099
CYP3a4-sub 0.631
Excretion
CL 9.408
T12 0.52
Toxicity
hERG 0.022
Ames 0.298
ROA 0.45
SkinSen 0.962
Carcinogencity 0.204
EI 0.908
Respiratory 0.031
NR-Aromatase 0.602
Antiviral Prediction
Antiviral Yes
Prediction 0.89829
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A database of all the medicinal plants having PAN India presence.
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