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

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Chemoinformaics analysis of Pongamoside B


Physiochemical Properties
Molecular Weight 470.43 nRot 5
Heavy Atom Molecular Weight 448.254 nRig 28
Exact Molecular Weight 470.121 nRing 5
Solubility: LogS -4.057 nHRing 3
Solubility: LogP 1.823 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 19
No. of Oxygen atom 10 No. of Arom Bond 21
nHA 10 APOL 62.7694
nHD 4 BPOL 31.6186
Medicinal Chemistry Properties
QED 0.337
Synth 4.002
Natural Product Likeliness 1.565
NR-PPAR-gamma 0.58
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.633
HIA 0.803
CACO-2 -5.707
Distribution
MDCK 0.0000575
BBB 0.235
PPB 0.697505
VDSS 0.952
Metabolism
FU 0.1929
CYP1A2-inh 0.056
CYP1A2-sub 0.122
CYP2c19-inh 0.024
CYP2c19-sub 0.106
CYP2c9-inh 0.033
CYP2c9-sub 0.429
CYP2d6-inh 0.044
CYP2d6-sub 0.366
CYP3a4-inh 0.077
CYP3a4-sub 0.067
Excretion
CL 5.021
T12 0.288
Toxicity
hERG 0.014
Ames 0.607
ROA 0.191
SkinSen 0.039
Carcinogencity 0.947
EI 0.006
Respiratory 0.348
NR-Aromatase 0.917
Antiviral Prediction
Antiviral Yes
Prediction 0.753579
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