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

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Chemoinformaics analysis of PUNICALIN


Physiochemical Properties
Molecular Weight 782.528 nRot 0
Heavy Atom Molecular Weight 760.352 nRig 51
Exact Molecular Weight 782.06 nRing 8
Solubility: LogS -6.36 nHRing 4
Solubility: LogP -0.763 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 78 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 56 No. of Aromatic Carbocycles 4
nHetero 22 No. of Aromatic Hetero Cycles 2
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 28
No. of Oxygen atom 22 No. of Arom Bond 31
nHA 22 APOL 89.0934
nHD 13 BPOL 34.2226
Medicinal Chemistry Properties
QED 0.028
Synth 7.148
Natural Product Likeliness 1.498
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.989
HIA 0.997
CACO-2 -6.483
Distribution
MDCK 0.00000505
BBB 0.001
PPB 0.729382
VDSS 0.692
Metabolism
FU 0.429957
CYP1A2-inh 0.007
CYP1A2-sub 0.04
CYP2c19-inh 0.005
CYP2c19-sub 0.03
CYP2c9-inh 0.027
CYP2c9-sub 0.039
CYP2d6-inh 0
CYP2d6-sub 0.065
CYP3a4-inh 0.005
CYP3a4-sub 0
Excretion
CL 0.7
T12 0.833
Toxicity
hERG 0.009
Ames 0.083
ROA 0
SkinSen 0.776
Carcinogencity 0.004
EI 0.125
Respiratory 0.001
NR-Aromatase 0.511
Antiviral Prediction
Antiviral Yes
Prediction 0.727141
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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