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

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Chemoinformaics analysis of Garcinolic acid


Physiochemical Properties
Molecular Weight 646.777 nRot 9
Heavy Atom Molecular Weight 600.409 nRig 31
Exact Molecular Weight 646.314 nRing 5
Solubility: LogS -2.694 nHRing 3
Solubility: LogP 8.169 No. of Aliphatic Rings 4
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 93 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 47 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 38 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 7 APOL 101.35
nHD 3 BPOL 53.9595
Medicinal Chemistry Properties
QED 0.235
Synth 5.918
Natural Product Likeliness 2.83
NR-PPAR-gamma 0.925
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.032
HIA 0.488
CACO-2 -5.375
Distribution
MDCK 0.0000186
BBB 0.089
PPB 0.924984
VDSS 1.305
Metabolism
FU 0.0690815
CYP1A2-inh 0.029
CYP1A2-sub 0.198
CYP2c19-inh 0.015
CYP2c19-sub 0.459
CYP2c9-inh 0.161
CYP2c9-sub 0.325
CYP2d6-inh 0.038
CYP2d6-sub 0.058
CYP3a4-inh 0.234
CYP3a4-sub 0.245
Excretion
CL 0.518
T12 0.034
Toxicity
hERG 0.022
Ames 0.004
ROA 0.967
SkinSen 0.092
Carcinogencity 0.903
EI 0.006
Respiratory 0.94
NR-Aromatase 0.759
Antiviral Prediction
Antiviral Yes
Prediction 0.895437
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