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

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Chemoinformaics analysis of PHYSALIN I


Physiochemical Properties
Molecular Weight 558.58 nRot 1
Heavy Atom Molecular Weight 524.308 nRig 40
Exact Molecular Weight 558.21 nRing 8
Solubility: LogS -3.795 nHRing 5
Solubility: LogP 1.616 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 74 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 5
No. of Carbon atom 29 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 79.923
nHD 2 BPOL 46.261
Medicinal Chemistry Properties
QED 0.339
Synth 7.829
Natural Product Likeliness 3.527
NR-PPAR-gamma 0.957
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.992
Pgp-sub 0.399
HIA 0.66
CACO-2 -5.331
Distribution
MDCK 0.0000269
BBB 0.837
PPB 0.271894
VDSS 0.483
Metabolism
FU 0.633987
CYP1A2-inh 0.001
CYP1A2-sub 0.98
CYP2c19-inh 0.01
CYP2c19-sub 0.79
CYP2c9-inh 0.01
CYP2c9-sub 0.009
CYP2d6-inh 0.001
CYP2d6-sub 0.111
CYP3a4-inh 0.4
CYP3a4-sub 0.923
Excretion
CL 6.365
T12 0.031
Toxicity
hERG 0.009
Ames 0.161
ROA 1
SkinSen 0.015
Carcinogencity 0.97
EI 0.008
Respiratory 0.938
NR-Aromatase 0.928
Antiviral Prediction
Antiviral Yes
Prediction 0.831807
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A database of all the medicinal plants having PAN India presence.
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