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

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Chemoinformaics analysis of Plicatin A


Physiochemical Properties
Molecular Weight 262.305 nRot 5
Heavy Atom Molecular Weight 244.161 nRig 9
Exact Molecular Weight 262.121 nRing 1
Solubility: LogS -2.366 nHRing 0
Solubility: LogP 2.616 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 40.2603
nHD 2 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.484
Synth 3.023
Natural Product Likeliness 1.912
NR-PPAR-gamma 0.676
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.342
HIA 0.046
CACO-2 -4.688
Distribution
MDCK 0.0000215
BBB 0.823
PPB 0.777317
VDSS 0.813
Metabolism
FU 0.137508
CYP1A2-inh 0.769
CYP1A2-sub 0.69
CYP2c19-inh 0.321
CYP2c19-sub 0.352
CYP2c9-inh 0.36
CYP2c9-sub 0.902
CYP2d6-inh 0.076
CYP2d6-sub 0.823
CYP3a4-inh 0.029
CYP3a4-sub 0.292
Excretion
CL 10.49
T12 0.87
Toxicity
hERG 0.062
Ames 0.142
ROA 0.826
SkinSen 0.873
Carcinogencity 0.182
EI 0.155
Respiratory 0.857
NR-Aromatase 0.649
Antiviral Prediction
Antiviral Yes
Prediction 0.683396
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