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

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Chemoinformaics analysis of Pongamoside A-B-C-D


Physiochemical Properties
Molecular Weight 440.404 nRot 4
Heavy Atom Molecular Weight 420.244 nRig 28
Exact Molecular Weight 440.111 nRing 5
Solubility: LogS -3.925 nHRing 3
Solubility: LogP 1.989 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 19
No. of Oxygen atom 9 No. of Arom Bond 21
nHA 9 APOL 58.9639
nHD 4 BPOL 27.8761
Medicinal Chemistry Properties
QED 0.37
Synth 3.886
Natural Product Likeliness 1.483
NR-PPAR-gamma 0.523
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.198
HIA 0.79
CACO-2 -5.466
Distribution
MDCK 0.0000458
BBB 0.175
PPB 0.785309
VDSS 1.327
Metabolism
FU 0.123373
CYP1A2-inh 0.107
CYP1A2-sub 0.065
CYP2c19-inh 0.033
CYP2c19-sub 0.067
CYP2c9-inh 0.039
CYP2c9-sub 0.571
CYP2d6-inh 0.031
CYP2d6-sub 0.581
CYP3a4-inh 0.042
CYP3a4-sub 0.072
Excretion
CL 2.12
T12 0.181
Toxicity
hERG 0.02
Ames 0.442
ROA 0.553
SkinSen 0.043
Carcinogencity 0.938
EI 0.01
Respiratory 0.112
NR-Aromatase 0.933
Antiviral Prediction
Antiviral Yes
Prediction 0.653679
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