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

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Chemoinformaics analysis of Pueroside-A


Physiochemical Properties
Molecular Weight 606.577 nRot 6
Heavy Atom Molecular Weight 572.305 nRig 32
Exact Molecular Weight 606.195 nRing 5
Solubility: LogS -2.06 nHRing 3
Solubility: LogP -0.467 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 14 No. of Arom Bond 12
nHA 14 APOL 82.329
nHD 8 BPOL 43.657
Medicinal Chemistry Properties
QED 0.146
Synth 4.972
Natural Product Likeliness 1.652
NR-PPAR-gamma 0.673
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.995
HIA 0.957
CACO-2 -6.349
Distribution
MDCK 0.00010231
BBB 0.3
PPB 0.731701
VDSS 0.327
Metabolism
FU 0.261768
CYP1A2-inh 0.006
CYP1A2-sub 0.014
CYP2c19-inh 0.012
CYP2c19-sub 0.061
CYP2c9-inh 0.001
CYP2c9-sub 0.905
CYP2d6-inh 0.003
CYP2d6-sub 0.143
CYP3a4-inh 0.016
CYP3a4-sub 0.048
Excretion
CL 1.297
T12 0.445
Toxicity
hERG 0.015
Ames 0.311
ROA 0.144
SkinSen 0.295
Carcinogencity 0.274
EI 0.004
Respiratory 0.021
NR-Aromatase 0.186
Antiviral Prediction
Antiviral Yes
Prediction 0.883868
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