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

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Chemoinformaics analysis of Phloionolic acid


Physiochemical Properties
Molecular Weight 332.481 nRot 17
Heavy Atom Molecular Weight 296.193 nRig 21
Exact Molecular Weight 332.256 nRing 0
Solubility: LogS -7.183 nHRing 0
Solubility: LogP 7.973 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 58.0745
nHD 4 BPOL 36.9835
Medicinal Chemistry Properties
QED 0.283
Synth 4.435
Natural Product Likeliness 2.503
NR-PPAR-gamma 0.045
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.779
Pgp-sub 0
HIA 0.002
CACO-2 -4.718
Distribution
MDCK 0.00000922
BBB 0.791
PPB 0.976483
VDSS 2.158
Metabolism
FU 0.0162344
CYP1A2-inh 0.03
CYP1A2-sub 0.377
CYP2c19-inh 0.077
CYP2c19-sub 0.955
CYP2c9-inh 0.082
CYP2c9-sub 0.385
CYP2d6-inh 0.007
CYP2d6-sub 0.3
CYP3a4-inh 0.224
CYP3a4-sub 0.681
Excretion
CL 7.58
T12 0.011
Toxicity
hERG 0.03
Ames 0.016
ROA 0.01
SkinSen 0.078
Carcinogencity 0.066
EI 0.01
Respiratory 0.638
NR-Aromatase 0.015
Antiviral Prediction
Antiviral Yes
Prediction 0.72015
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