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

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Chemoinformaics analysis of ganoderic acid c


Physiochemical Properties
Molecular Weight 452.679 nRot 5
Heavy Atom Molecular Weight 408.327 nRig 23
Exact Molecular Weight 452.329 nRing 4
Solubility: LogS -5.285 nHRing 0
Solubility: LogP 5.982 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 77 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 44 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 3 No. of Arom Bond 0
nHA 2 APOL 81.8449
nHD 1 BPOL 45.8771
Medicinal Chemistry Properties
QED 0.439
Synth 4.744
Natural Product Likeliness 3.476
NR-PPAR-gamma 0.672
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.86
Pgp-sub 0
HIA 0.013
CACO-2 -5.076
Distribution
MDCK 0.000017
BBB 0.265
PPB 0.951965
VDSS 0.928
Metabolism
FU 0.0200095
CYP1A2-inh 0.023
CYP1A2-sub 0.766
CYP2c19-inh 0.14
CYP2c19-sub 0.931
CYP2c9-inh 0.366
CYP2c9-sub 0.916
CYP2d6-inh 0.151
CYP2d6-sub 0.554
CYP3a4-inh 0.337
CYP3a4-sub 0.432
Excretion
CL 2.936
T12 0.153
Toxicity
hERG 0.033
Ames 0.003
ROA 0.052
SkinSen 0.949
Carcinogencity 0.625
EI 0.023
Respiratory 0.984
NR-Aromatase 0.753
Antiviral Prediction
Antiviral Yes
Prediction 0.732051
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