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

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Chemoinformaics analysis of PURPUREAGITOSID


Physiochemical Properties
Molecular Weight 1231.34 nRot 18
Heavy Atom Molecular Weight 1136.59 nRig 54
Exact Molecular Weight 1230.59 nRing 10
Solubility: LogS -0.038 nHRing 6
Solubility: LogP -3.266 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 179 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 85 No. of Aromatic Carbocycles 0
nHetero 29 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 94 No. of Saturated Hetero Cycles 6
No. of Carbon atom 56 No. of Saturated Rings 10
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 29 No. of Arom Bond 0
nHA 29 APOL 179.457
nHD 18 BPOL 113.397
Medicinal Chemistry Properties
QED 0.057
Synth 7.348
Natural Product Likeliness 1.807
NR-PPAR-gamma 0.183
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.2
Pgp-sub 0.157
HIA 1
CACO-2 -6.381
Distribution
MDCK 0.00203566
BBB 0.202
PPB 0.223071
VDSS -0.673
Metabolism
FU 0.154343
CYP1A2-inh 0
CYP1A2-sub 0.006
CYP2c19-inh 0
CYP2c19-sub 0.036
CYP2c9-inh 0
CYP2c9-sub 0.025
CYP2d6-inh 0
CYP2d6-sub 0.045
CYP3a4-inh 0.001
CYP3a4-sub 0.001
Excretion
CL -0.128
T12 0.045
Toxicity
hERG 0.029
Ames 0.039
ROA 0.846
SkinSen 0.001
Carcinogencity 0.011
EI 0.001
Respiratory 0.002
NR-Aromatase 0.679
Antiviral Prediction
Antiviral Yes
Prediction 0.85439
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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