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

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Chemoinformaics analysis of PIPERYLINE


Physiochemical Properties
Molecular Weight 271.316 nRot 3
Heavy Atom Molecular Weight 254.18 nRig 18
Exact Molecular Weight 271.121 nRing 3
Solubility: LogS -3.604 nHRing 2
Solubility: LogP 3.011 No. of Aliphatic Rings 2
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 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 41.5615
nHD 0 BPOL 23.1045
Medicinal Chemistry Properties
QED 0.626
Synth 2.351
Natural Product Likeliness 0.149
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.923
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.779
Distribution
MDCK 0.0000254
BBB 0.452
PPB 0.960683
VDSS 0.925
Metabolism
FU 0.0409226
CYP1A2-inh 0.979
CYP1A2-sub 0.741
CYP2c19-inh 0.489
CYP2c19-sub 0.506
CYP2c9-inh 0.227
CYP2c9-sub 0.587
CYP2d6-inh 0.811
CYP2d6-sub 0.906
CYP3a4-inh 0.87
CYP3a4-sub 0.292
Excretion
CL 11.152
T12 0.72
Toxicity
hERG 0.599
Ames 0.848
ROA 0.664
SkinSen 0.964
Carcinogencity 0.816
EI 0.109
Respiratory 0.968
NR-Aromatase 0.215
Antiviral Prediction
Antiviral Yes
Prediction 0.668386
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A database of all the medicinal plants having PAN India presence.
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