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

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Chemoinformaics analysis of Granatin B


Physiochemical Properties
Molecular Weight 952.648 nRot 2
Heavy Atom Molecular Weight 924.424 nRig 59
Exact Molecular Weight 952.082 nRing 9
Solubility: LogS -2.234 nHRing 4
Solubility: LogP 1.552 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 96 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 68 No. of Aromatic Carbocycles 4
nHetero 27 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 41 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 27 No. of Arom Bond 24
nHA 27 APOL 108.794
nHD 14 BPOL 45.4498
Medicinal Chemistry Properties
QED 0.05
Synth 7.344
Natural Product Likeliness 1.271
NR-PPAR-gamma 0.065
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.33
Pgp-sub 0.017
HIA 0.999
CACO-2 -7.045
Distribution
MDCK 0.0000114
BBB 0.001
PPB 0.837056
VDSS 0.464
Metabolism
FU 0.376039
CYP1A2-inh 0.016
CYP1A2-sub 0.008
CYP2c19-inh 0.008
CYP2c19-sub 0.023
CYP2c9-inh 0.324
CYP2c9-sub 0.011
CYP2d6-inh 0
CYP2d6-sub 0.053
CYP3a4-inh 0.019
CYP3a4-sub 0.061
Excretion
CL 3.129
T12 0.825
Toxicity
hERG 0.005
Ames 0.122
ROA 0.001
SkinSen 0.782
Carcinogencity 0.017
EI 0.866
Respiratory 0.002
NR-Aromatase 0.213
Antiviral Prediction
Antiviral Yes
Prediction 0.781879
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