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

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Chemoinformaics analysis of PANAXYDOL-LINOLEATE


Physiochemical Properties
Molecular Weight 522.814 nRot 23
Heavy Atom Molecular Weight 468.382 nRig 9
Exact Molecular Weight 522.407 nRing 1
Solubility: LogS -7.576 nHRing 1
Solubility: LogP 10.535 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 92 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 96.8628
nHD 0 BPOL 58.5132
Medicinal Chemistry Properties
QED 0.044
Synth 4.357
Natural Product Likeliness 1.74
NR-PPAR-gamma 0.333
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.015
CACO-2 -4.564
Distribution
MDCK 0.0000171
BBB 0.008
PPB 1.05786
VDSS 2.81
Metabolism
FU 0.00401122
CYP1A2-inh 0.082
CYP1A2-sub 0.172
CYP2c19-inh 0.64
CYP2c19-sub 0.064
CYP2c9-inh 0.294
CYP2c9-sub 0.995
CYP2d6-inh 0.018
CYP2d6-sub 0.127
CYP3a4-inh 0.436
CYP3a4-sub 0.071
Excretion
CL 4.468
T12 0.011
Toxicity
hERG 0.001
Ames 0.608
ROA 0.499
SkinSen 0.957
Carcinogencity 0.264
EI 0.804
Respiratory 0.836
NR-Aromatase 0.876
Antiviral Prediction
Antiviral No
Prediction 0.615042
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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