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

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Chemoinformaics analysis of PHYSALIN K


Physiochemical Properties
Molecular Weight 558.536 nRot 0
Heavy Atom Molecular Weight 528.296 nRig 43
Exact Molecular Weight 558.174 nRing 10
Solubility: LogS -3.67 nHRing 7
Solubility: LogP 1.509 No. of Aliphatic Rings 10
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 7
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 6
No. of Carbon atom 28 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 12 APOL 76.3878
nHD 2 BPOL 42.2482
Medicinal Chemistry Properties
QED 0.226
Synth 6.98
Natural Product Likeliness 3.598
NR-PPAR-gamma 0.978
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.988
Pgp-sub 0.338
HIA 0.455
CACO-2 -5.345
Distribution
MDCK 0.0000359
BBB 0.733
PPB 0.387159
VDSS 0.944
Metabolism
FU 0.508914
CYP1A2-inh 0.001
CYP1A2-sub 0.983
CYP2c19-inh 0.015
CYP2c19-sub 0.781
CYP2c9-inh 0.015
CYP2c9-sub 0.008
CYP2d6-inh 0.001
CYP2d6-sub 0.117
CYP3a4-inh 0.404
CYP3a4-sub 0.92
Excretion
CL 5.585
T12 0.016
Toxicity
hERG 0.023
Ames 0.103
ROA 1
SkinSen 0.02
Carcinogencity 0.955
EI 0.008
Respiratory 0.948
NR-Aromatase 0.949
Antiviral Prediction
Antiviral Yes
Prediction 0.804237
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