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

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Chemoinformaics analysis of Plaunol B


Physiochemical Properties
Molecular Weight 356.374 nRot 2
Heavy Atom Molecular Weight 336.214 nRig 27
Exact Molecular Weight 356.126 nRing 5
Solubility: LogS -3.993 nHRing 3
Solubility: LogP 2.109 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 46 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 6 No. of Arom Bond 5
nHA 6 APOL 51.5479
nHD 1 BPOL 27.0081
Medicinal Chemistry Properties
QED 0.647
Synth 5.557
Natural Product Likeliness 3.492
NR-PPAR-gamma 0.383
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.022
Pgp-sub 0.006
HIA 0.006
CACO-2 -5.09
Distribution
MDCK 0.0000295
BBB 0.731
PPB 0.742848
VDSS 2.108
Metabolism
FU 0.180404
CYP1A2-inh 0.047
CYP1A2-sub 0.438
CYP2c19-inh 0.576
CYP2c19-sub 0.288
CYP2c9-inh 0.332
CYP2c9-sub 0.114
CYP2d6-inh 0.023
CYP2d6-sub 0.39
CYP3a4-inh 0.807
CYP3a4-sub 0.304
Excretion
CL 11.03
T12 0.268
Toxicity
hERG 0.065
Ames 0.578
ROA 0.983
SkinSen 0.106
Carcinogencity 0.952
EI 0.136
Respiratory 0.97
NR-Aromatase 0.856
Antiviral Prediction
Antiviral Yes
Prediction 0.538219
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