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

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Chemoinformaics analysis of PUNICACORTEIN-A


Physiochemical Properties
Molecular Weight 634.455 nRot 5
Heavy Atom Molecular Weight 612.279 nRig 31
Exact Molecular Weight 634.081 nRing 6
Solubility: LogS -2.404 nHRing 3
Solubility: LogP -0.073 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 45 No. of Aromatic Carbocycles 3
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 18 No. of Arom Bond 18
nHA 18 APOL 74.1954
nHD 12 BPOL 29.8826
Medicinal Chemistry Properties
QED 0.095
Synth 6.327
Natural Product Likeliness 1.795
NR-PPAR-gamma 0.184
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.043
Pgp-sub 0.006
HIA 0.998
CACO-2 -6.878
Distribution
MDCK 0.00000594
BBB 0.002
PPB 0.884199
VDSS 0.59
Metabolism
FU 0.23463
CYP1A2-inh 0.027
CYP1A2-sub 0.009
CYP2c19-inh 0.004
CYP2c19-sub 0.031
CYP2c9-inh 0.035
CYP2c9-sub 0.035
CYP2d6-inh 0.001
CYP2d6-sub 0.087
CYP3a4-inh 0.007
CYP3a4-sub 0.004
Excretion
CL 6.264
T12 0.966
Toxicity
hERG 0.02
Ames 0.066
ROA 0
SkinSen 0.857
Carcinogencity 0.004
EI 0.764
Respiratory 0.003
NR-Aromatase 0.077
Antiviral Prediction
Antiviral Yes
Prediction 0.631044
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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