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

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Chemoinformaics analysis of AZALEATIN-3-RUTINOSIDE


Physiochemical Properties
Molecular Weight 624.548 nRot 7
Heavy Atom Molecular Weight 592.292 nRig 30
Exact Molecular Weight 624.169 nRing 5
Solubility: LogS -3.827 nHRing 3
Solubility: LogP -0.629 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 76 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 80.9294
nHD 9 BPOL 43.3866
Medicinal Chemistry Properties
QED 0.137
Synth 4.784
Natural Product Likeliness 1.99
NR-PPAR-gamma 0.947
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.99
HIA 0.924
CACO-2 -6.312
Distribution
MDCK 0.0000483
BBB 0.191
PPB 0.797498
VDSS 0.747
Metabolism
FU 0.279795
CYP1A2-inh 0.009
CYP1A2-sub 0.055
CYP2c19-inh 0.01
CYP2c19-sub 0.06
CYP2c9-inh 0.001
CYP2c9-sub 0.379
CYP2d6-inh 0.006
CYP2d6-sub 0.176
CYP3a4-inh 0.01
CYP3a4-sub 0.005
Excretion
CL 1.413
T12 0.485
Toxicity
hERG 0.014
Ames 0.801
ROA 0.039
SkinSen 0.021
Carcinogencity 0.07
EI 0.008
Respiratory 0.016
NR-Aromatase 0.916
Antiviral Prediction
Antiviral Yes
Prediction 0.807364
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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