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

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Chemoinformaics analysis of Procyanidin


Physiochemical Properties
Molecular Weight 594.525 nRot 4
Heavy Atom Molecular Weight 568.317 nRig 34
Exact Molecular Weight 594.137 nRing 6
Solubility: LogS -3.897 nHRing 2
Solubility: LogP 1.845 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 4
nHetero 13 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 13 No. of Arom Bond 24
nHA 13 APOL 77.8626
nHD 10 BPOL 31.2914
Medicinal Chemistry Properties
QED 0.153
Synth 4.768
Natural Product Likeliness 1.71
NR-PPAR-gamma 0.805
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.059
Pgp-sub 0
HIA 0.98
CACO-2 -6.764
Distribution
MDCK 0.00000438
BBB 0.013
PPB 0.886303
VDSS 0.365
Metabolism
FU 0.0743237
CYP1A2-inh 0.022
CYP1A2-sub 0.086
CYP2c19-inh 0.018
CYP2c19-sub 0.042
CYP2c9-inh 0.437
CYP2c9-sub 0.674
CYP2d6-inh 0.005
CYP2d6-sub 0.243
CYP3a4-inh 0.167
CYP3a4-sub 0.239
Excretion
CL 13.618
T12 0.774
Toxicity
hERG 0.023
Ames 0.269
ROA 0.167
SkinSen 0.968
Carcinogencity 0.056
EI 0.91
Respiratory 0.021
NR-Aromatase 0.871
Antiviral Prediction
Antiviral Yes
Prediction 0.84433
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A database of all the medicinal plants having PAN India presence.
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