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

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Chemoinformaics analysis of PROCYANIDIN-E


Physiochemical Properties
Molecular Weight 1443.29 nRot 9
Heavy Atom Molecular Weight 1380.8 nRig 85
Exact Molecular Weight 1442.33 nRing 15
Solubility: LogS -3.768 nHRing 5
Solubility: LogP 3.684 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 10
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 167 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 105 No. of Aromatic Carbocycles 10
nHetero 30 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 0
No. of Carbon atom 75 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 60
No. of Oxygen atom 30 No. of Arom Bond 60
nHA 30 APOL 190.651
nHD 25 BPOL 70.8788
Medicinal Chemistry Properties
QED 0.063
Synth 6.935
Natural Product Likeliness 0.792
NR-PPAR-gamma 0.583
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.015
Pgp-sub 0
HIA 1
CACO-2 -7.407
Distribution
MDCK 0.000000712
BBB 0
PPB 0.803614
VDSS -0.178
Metabolism
FU 0.38749
CYP1A2-inh 0
CYP1A2-sub 0.089
CYP2c19-inh 0.005
CYP2c19-sub 0.022
CYP2c9-inh 0.041
CYP2c9-sub 0.984
CYP2d6-inh 0
CYP2d6-sub 0.123
CYP3a4-inh 0.001
CYP3a4-sub 0.921
Excretion
CL 10.248
T12 0.113
Toxicity
hERG 0.001
Ames 0.07
ROA 0.979
SkinSen 0.977
Carcinogencity 0.002
EI 0.949
Respiratory 0
NR-Aromatase 0.182
Antiviral Prediction
Antiviral Yes
Prediction 0.765802
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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