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

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Chemoinformaics analysis of Cyanidin 3-glucoside


Physiochemical Properties
Molecular Weight 484.841 nRot 4
Heavy Atom Molecular Weight 463.673 nRig 32
Exact Molecular Weight 484.077 nRing 4
Solubility: LogS -3.949 nHRing 2
Solubility: LogP -0.226 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 10 APOL 60.0747
nHD 8 BPOL 26.2753
Medicinal Chemistry Properties
QED 0.134
Synth 4.699
Natural Product Likeliness 1.178
NR-PPAR-gamma 0.933
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.972
HIA 0.951
CACO-2 -6.828
Distribution
MDCK 0.000102245
BBB 0.121
PPB 0.703189
VDSS 0.408
Metabolism
FU 0.18085
CYP1A2-inh 0.016
CYP1A2-sub 0.006
CYP2c19-inh 0.017
CYP2c19-sub 0.035
CYP2c9-inh 0.001
CYP2c9-sub 0.411
CYP2d6-inh 0.021
CYP2d6-sub 0.096
CYP3a4-inh 0.007
CYP3a4-sub 0
Excretion
CL 1.088
T12 0.49
Toxicity
hERG 0.02
Ames 0.012
ROA 0.058
SkinSen 0.009
Carcinogencity 0.116
EI 0.005
Respiratory 0.022
NR-Aromatase 0.514
Antiviral Prediction
Antiviral Yes
Prediction 0.842159
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