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

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Chemoinformaics analysis of GANODERENIC-ACID-B


Physiochemical Properties
Molecular Weight 514.659 nRot 5
Heavy Atom Molecular Weight 472.323 nRig 26
Exact Molecular Weight 514.293 nRing 4
Solubility: LogS -4.293 nHRing 0
Solubility: LogP 2.547 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 6 APOL 83.7193
nHD 3 BPOL 45.6067
Medicinal Chemistry Properties
QED 0.527
Synth 5.235
Natural Product Likeliness 2.583
NR-PPAR-gamma 0.834
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.451
Pgp-sub 0.052
HIA 0.054
CACO-2 -5.423
Distribution
MDCK 0.0000237
BBB 0.85
PPB 0.672008
VDSS 0.324
Metabolism
FU 0.173563
CYP1A2-inh 0.001
CYP1A2-sub 0.221
CYP2c19-inh 0.01
CYP2c19-sub 0.886
CYP2c9-inh 0.035
CYP2c9-sub 0.476
CYP2d6-inh 0.002
CYP2d6-sub 0.166
CYP3a4-inh 0.03
CYP3a4-sub 0.203
Excretion
CL 19.32
T12 0.34
Toxicity
hERG 0.001
Ames 0.007
ROA 0.889
SkinSen 0.039
Carcinogencity 0.214
EI 0.019
Respiratory 0.791
NR-Aromatase 0.069
Antiviral Prediction
Antiviral Yes
Prediction 0.787261
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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