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Chemoinformaics analysis of granatin A


Physiochemical Properties
Molecular Weight 784.544 nRot 0
Heavy Atom Molecular Weight 760.352 nRig 51
Exact Molecular Weight 784.076 nRing 8
Solubility: LogS -2.403 nHRing 4
Solubility: LogP 1.055 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 80 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 56 No. of Aromatic Carbocycles 3
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 22 No. of Arom Bond 18
nHA 22 APOL 90.427
nHD 12 BPOL 37.097
Medicinal Chemistry Properties
QED 0.051
Synth 7.291
Natural Product Likeliness 1.654
NR-PPAR-gamma 0.122
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.627
Pgp-sub 0.198
HIA 0.991
CACO-2 -6.906
Distribution
MDCK 0.00000758
BBB 0.002
PPB 0.836045
VDSS 0.626
Metabolism
FU 0.230237
CYP1A2-inh 0.019
CYP1A2-sub 0.02
CYP2c19-inh 0.011
CYP2c19-sub 0.034
CYP2c9-inh 0.118
CYP2c9-sub 0.019
CYP2d6-inh 0
CYP2d6-sub 0.073
CYP3a4-inh 0.034
CYP3a4-sub 0.061
Excretion
CL 2.401
T12 0.44
Toxicity
hERG 0.029
Ames 0.232
ROA 0.004
SkinSen 0.687
Carcinogencity 0.013
EI 0.195
Respiratory 0.007
NR-Aromatase 0.344
Antiviral Prediction
Antiviral Yes
Prediction 0.780668
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