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

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Chemoinformaics analysis of ganoderic acid d


Physiochemical Properties
Molecular Weight 514.659 nRot 6
Heavy Atom Molecular Weight 472.323 nRig 26
Exact Molecular Weight 514.293 nRing 4
Solubility: LogS -3.677 nHRing 0
Solubility: LogP 2.925 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 2 BPOL 46.4747
Medicinal Chemistry Properties
QED 0.554
Synth 5.124
Natural Product Likeliness 2.645
NR-PPAR-gamma 0.11
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.428
Pgp-sub 0.018
HIA 0.016
CACO-2 -5.477
Distribution
MDCK 0.0000219
BBB 0.673
PPB 0.687176
VDSS 0.444
Metabolism
FU 0.197374
CYP1A2-inh 0.001
CYP1A2-sub 0.384
CYP2c19-inh 0.011
CYP2c19-sub 0.904
CYP2c9-inh 0.029
CYP2c9-sub 0.657
CYP2d6-inh 0.001
CYP2d6-sub 0.11
CYP3a4-inh 0.095
CYP3a4-sub 0.32
Excretion
CL 12.072
T12 0.89
Toxicity
hERG 0.001
Ames 0.013
ROA 0.87
SkinSen 0.031
Carcinogencity 0.098
EI 0.061
Respiratory 0.737
NR-Aromatase 0.03
Antiviral Prediction
Antiviral Yes
Prediction 0.781027
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