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

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Chemoinformaics analysis of CYANIDIN 3-SOPHOROSIDE


Physiochemical Properties
Molecular Weight 611.529 nRot 7
Heavy Atom Molecular Weight 580.281 nRig 29
Exact Molecular Weight 611.161 nRing 5
Solubility: LogS -2.107 nHRing 3
Solubility: LogP -1.066 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 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 78.5926
nHD 11 BPOL 39.7794
Medicinal Chemistry Properties
QED 0.104
Synth 4.957
Natural Product Likeliness 1.889
NR-PPAR-gamma 0.839
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.924
HIA 0.983
CACO-2 -6.459
Distribution
MDCK 0.0000686
BBB 0.387
PPB 0.805215
VDSS 0.702
Metabolism
FU 0.263045
CYP1A2-inh 0.011
CYP1A2-sub 0.014
CYP2c19-inh 0.005
CYP2c19-sub 0.051
CYP2c9-inh 0
CYP2c9-sub 0.095
CYP2d6-inh 0.001
CYP2d6-sub 0.159
CYP3a4-inh 0.005
CYP3a4-sub 0.002
Excretion
CL 1.542
T12 0.696
Toxicity
hERG 0.008
Ames 0.543
ROA 0.064
SkinSen 0.036
Carcinogencity 0.07
EI 0.006
Respiratory 0.014
NR-Aromatase 0.931
Antiviral Prediction
Antiviral Yes
Prediction 0.802834
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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