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

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Chemoinformaics analysis of PETUNIDIN-3-RUTINOSIDE


Physiochemical Properties
Molecular Weight 625.556 nRot 7
Heavy Atom Molecular Weight 592.292 nRig 29
Exact Molecular Weight 625.176 nRing 5
Solubility: LogS -2.479 nHRing 3
Solubility: LogP -0.554 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 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 33 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 15 APOL 81.5962
nHD 10 BPOL 43.5218
Medicinal Chemistry Properties
QED 0.114
Synth 5.023
Natural Product Likeliness 1.971
NR-PPAR-gamma 0.963
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.99
HIA 0.959
CACO-2 -6.427
Distribution
MDCK 0.000043
BBB 0.212
PPB 0.801339
VDSS 0.703
Metabolism
FU 0.268935
CYP1A2-inh 0.008
CYP1A2-sub 0.047
CYP2c19-inh 0.006
CYP2c19-sub 0.058
CYP2c9-inh 0
CYP2c9-sub 0.125
CYP2d6-inh 0.001
CYP2d6-sub 0.179
CYP3a4-inh 0.002
CYP3a4-sub 0.003
Excretion
CL 1.775
T12 0.6
Toxicity
hERG 0.026
Ames 0.667
ROA 0.049
SkinSen 0.048
Carcinogencity 0.055
EI 0.007
Respiratory 0.029
NR-Aromatase 0.919
Antiviral Prediction
Antiviral Yes
Prediction 0.831962
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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