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

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Chemoinformaics analysis of Garcinone D


Physiochemical Properties
Molecular Weight 428.481 nRot 6
Heavy Atom Molecular Weight 400.257 nRig 18
Exact Molecular Weight 428.184 nRing 3
Solubility: LogS -3.253 nHRing 1
Solubility: LogP 4.919 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 7 No. of Arom Bond 16
nHA 7 APOL 64.3642
nHD 4 BPOL 32.4298
Medicinal Chemistry Properties
QED 0.341
Synth 3.206
Natural Product Likeliness 2.169
NR-PPAR-gamma 0.96
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.257
Pgp-sub 0.364
HIA 0.41
CACO-2 -4.855
Distribution
MDCK 0.0000107
BBB 0.002
PPB 0.890774
VDSS 0.896
Metabolism
FU 0.153104
CYP1A2-inh 0.542
CYP1A2-sub 0.867
CYP2c19-inh 0.334
CYP2c19-sub 0.066
CYP2c9-inh 0.725
CYP2c9-sub 0.92
CYP2d6-inh 0.553
CYP2d6-sub 0.231
CYP3a4-inh 0.14
CYP3a4-sub 0.079
Excretion
CL 5.007
T12 0.616
Toxicity
hERG 0.009
Ames 0.371
ROA 0.073
SkinSen 0.852
Carcinogencity 0.026
EI 0.66
Respiratory 0.094
NR-Aromatase 0.831
Antiviral Prediction
Antiviral Yes
Prediction 0.604629
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