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

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Chemoinformaics analysis of Paniculoside III


Physiochemical Properties
Molecular Weight 494.581 nRot 3
Heavy Atom Molecular Weight 456.277 nRig 28
Exact Molecular Weight 494.252 nRing 5
Solubility: LogS -3.207 nHRing 1
Solubility: LogP 0.893 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 73 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 75.9761
nHD 5 BPOL 43.3299
Medicinal Chemistry Properties
QED 0.278
Synth 6.217
Natural Product Likeliness 3.277
NR-PPAR-gamma 0.13
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.225
Pgp-sub 0.888
HIA 0.796
CACO-2 -5.517
Distribution
MDCK 0.0000318
BBB 0.167
PPB 0.565124
VDSS 0.573
Metabolism
FU 0.316561
CYP1A2-inh 0.016
CYP1A2-sub 0.613
CYP2c19-inh 0.006
CYP2c19-sub 0.45
CYP2c9-inh 0.005
CYP2c9-sub 0.055
CYP2d6-inh 0.003
CYP2d6-sub 0.09
CYP3a4-inh 0.25
CYP3a4-sub 0.083
Excretion
CL 1.463
T12 0.565
Toxicity
hERG 0.175
Ames 0.202
ROA 0.242
SkinSen 0.749
Carcinogencity 0.371
EI 0.018
Respiratory 0.944
NR-Aromatase 0.82
Antiviral Prediction
Antiviral Yes
Prediction 0.797145
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