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

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Chemoinformaics analysis of PALLIDINE


Physiochemical Properties
Molecular Weight 327.38 nRot 2
Heavy Atom Molecular Weight 306.212 nRig 21
Exact Molecular Weight 327.147 nRing 4
Solubility: LogS -3.288 nHRing 1
Solubility: LogP 1.448 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 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 4 No. of Arom Bond 6
nHA 5 APOL 50.0407
nHD 1 BPOL 27.1173
Medicinal Chemistry Properties
QED 0.903
Synth 4.629
Natural Product Likeliness 1.545
NR-PPAR-gamma 0.639
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.891
Pgp-sub 0.01
HIA 0.03
CACO-2 -5.095
Distribution
MDCK 0.0000271
BBB 0.364
PPB 0.86304
VDSS 1.017
Metabolism
FU 0.159353
CYP1A2-inh 0.033
CYP1A2-sub 0.793
CYP2c19-inh 0.445
CYP2c19-sub 0.892
CYP2c9-inh 0.278
CYP2c9-sub 0.607
CYP2d6-inh 0.034
CYP2d6-sub 0.6
CYP3a4-inh 0.543
CYP3a4-sub 0.92
Excretion
CL 13.834
T12 0.725
Toxicity
hERG 0.061
Ames 0.072
ROA 0.27
SkinSen 0.184
Carcinogencity 0.586
EI 0.013
Respiratory 0.959
NR-Aromatase 0.792
Antiviral Prediction
Antiviral Yes
Prediction 0.689847
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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