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

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Chemoinformaics analysis of Anthocyanins


Physiochemical Properties
Molecular Weight 207.252 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 17
Exact Molecular Weight 207.08 nRing 3
Solubility: LogS -5.914 nHRing 1
Solubility: LogP 4.672 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 1 No. of Arom Bond 17
nHA 0 APOL 33.1867
nHD 0 BPOL 12.7713
Medicinal Chemistry Properties
QED 0.539
Synth 2.362
Natural Product Likeliness 0.574
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.46
Pgp-sub 0.087
HIA 0.004
CACO-2 -4.582
Distribution
MDCK 0.0000154
BBB 0.104
PPB 0.986481
VDSS 0.898
Metabolism
FU 0.0188358
CYP1A2-inh 0.991
CYP1A2-sub 0.688
CYP2c19-inh 0.821
CYP2c19-sub 0.236
CYP2c9-inh 0.391
CYP2c9-sub 0.521
CYP2d6-inh 0.807
CYP2d6-sub 0.415
CYP3a4-inh 0.114
CYP3a4-sub 0.288
Excretion
CL 7.215
T12 0.213
Toxicity
hERG 0.1
Ames 0.634
ROA 0.479
SkinSen 0.179
Carcinogencity 0.786
EI 0.981
Respiratory 0.04
NR-Aromatase 0.136
Antiviral Prediction
Antiviral No
Prediction 0.604168
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