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

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Chemoinformaics analysis of PIPERETTINE


Physiochemical Properties
Molecular Weight 311.381 nRot 4
Heavy Atom Molecular Weight 290.213 nRig 20
Exact Molecular Weight 311.152 nRing 3
Solubility: LogS -4.521 nHRing 2
Solubility: LogP 4.055 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 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 49.2387
nHD 0 BPOL 27.1173
Medicinal Chemistry Properties
QED 0.63
Synth 2.53
Natural Product Likeliness 0.207
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.968
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.883
Distribution
MDCK 0.0000238
BBB 0.243
PPB 0.976729
VDSS 0.888
Metabolism
FU 0.0229662
CYP1A2-inh 0.967
CYP1A2-sub 0.723
CYP2c19-inh 0.476
CYP2c19-sub 0.513
CYP2c9-inh 0.224
CYP2c9-sub 0.489
CYP2d6-inh 0.871
CYP2d6-sub 0.92
CYP3a4-inh 0.91
CYP3a4-sub 0.382
Excretion
CL 10.402
T12 0.563
Toxicity
hERG 0.608
Ames 0.906
ROA 0.724
SkinSen 0.978
Carcinogencity 0.727
EI 0.054
Respiratory 0.91
NR-Aromatase 0.293
Antiviral Prediction
Antiviral Yes
Prediction 0.717205
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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