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

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Chemoinformaics analysis of Physalin H


Physiochemical Properties
Molecular Weight 562.999 nRot 0
Heavy Atom Molecular Weight 531.751 nRig 40
Exact Molecular Weight 562.161 nRing 8
Solubility: LogS -3.976 nHRing 5
Solubility: LogP 2.027 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 70 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 39 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 2
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 5
No. of Carbon atom 28 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 77.6306
nHD 2 BPOL 42.0254
Medicinal Chemistry Properties
QED 0.249
Synth 7.839
Natural Product Likeliness 3.432
NR-PPAR-gamma 0.959
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.984
Pgp-sub 0.11
HIA 0.386
CACO-2 -5.317
Distribution
MDCK 0.0000162
BBB 0.962
PPB 0.339413
VDSS 0.543
Metabolism
FU 0.558628
CYP1A2-inh 0.001
CYP1A2-sub 0.966
CYP2c19-inh 0.016
CYP2c19-sub 0.719
CYP2c9-inh 0.015
CYP2c9-sub 0.011
CYP2d6-inh 0.001
CYP2d6-sub 0.111
CYP3a4-inh 0.486
CYP3a4-sub 0.914
Excretion
CL 7.439
T12 0.027
Toxicity
hERG 0.009
Ames 0.165
ROA 1
SkinSen 0.014
Carcinogencity 0.966
EI 0.01
Respiratory 0.94
NR-Aromatase 0.922
Antiviral Prediction
Antiviral Yes
Prediction 0.817327
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