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

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Chemoinformaics analysis of PIPERADUNCIN-B


Physiochemical Properties
Molecular Weight 506.551 nRot 8
Heavy Atom Molecular Weight 476.311 nRig 24
Exact Molecular Weight 506.194 nRing 4
Solubility: LogS -3.262 nHRing 1
Solubility: LogP 4.748 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 3
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 8 No. of Arom Bond 18
nHA 8 APOL 74.8498
nHD 3 BPOL 37.0402
Medicinal Chemistry Properties
QED 0.304
Synth 3.616
Natural Product Likeliness 1.112
NR-PPAR-gamma 0.937
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.952
Pgp-sub 0
HIA 0.015
CACO-2 -4.926
Distribution
MDCK 0.0000215
BBB 0.015
PPB 0.996767
VDSS 0.382
Metabolism
FU 0.00970411
CYP1A2-inh 0.161
CYP1A2-sub 0.833
CYP2c19-inh 0.928
CYP2c19-sub 0.439
CYP2c9-inh 0.909
CYP2c9-sub 0.958
CYP2d6-inh 0.852
CYP2d6-sub 0.452
CYP3a4-inh 0.725
CYP3a4-sub 0.669
Excretion
CL 4.833
T12 0.273
Toxicity
hERG 0.058
Ames 0.093
ROA 0.684
SkinSen 0.065
Carcinogencity 0.054
EI 0.04
Respiratory 0.031
NR-Aromatase 0.832
Antiviral Prediction
Antiviral Yes
Prediction 0.937675
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A database of all the medicinal plants having PAN India presence.
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