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

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Chemoinformaics analysis of PUNICALAGIN


Physiochemical Properties
Molecular Weight 1084.72 nRot 0
Heavy Atom Molecular Weight 1056.5 nRig 72
Exact Molecular Weight 1084.07 nRing 11
Solubility: LogS -7.266 nHRing 5
Solubility: LogP 1.215 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 8
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 106 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 78 No. of Aromatic Carbocycles 6
nHetero 30 No. of Aromatic Hetero Cycles 2
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 48 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 40
No. of Oxygen atom 30 No. of Arom Bond 43
nHA 30 APOL 122.89
nHD 17 BPOL 45.4498
Medicinal Chemistry Properties
QED 0.025
Synth 7.743
Natural Product Likeliness 1.081
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.058
Pgp-sub 0.044
HIA 1
CACO-2 -6.796
Distribution
MDCK 0.00000299
BBB 0
PPB 0.764272
VDSS 0.294
Metabolism
FU 0.999183
CYP1A2-inh 0.002
CYP1A2-sub 0.013
CYP2c19-inh 0.003
CYP2c19-sub 0.017
CYP2c9-inh 0.255
CYP2c9-sub 0.014
CYP2d6-inh 0
CYP2d6-sub 0.039
CYP3a4-inh 0.001
CYP3a4-sub 0
Excretion
CL 0.005
T12 0.897
Toxicity
hERG 0.004
Ames 0.051
ROA 0
SkinSen 0.926
Carcinogencity 0.001
EI 0.903
Respiratory 0
NR-Aromatase 0.303
Antiviral Prediction
Antiviral Yes
Prediction 0.707597
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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