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

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Chemoinformaics analysis of Cyanidin chloride


Physiochemical Properties
Molecular Weight 322.7 nRot 1
Heavy Atom Molecular Weight 311.612 nRig 13
Exact Molecular Weight 322.024 nRing 3
Solubility: LogS -1.435 nHRing 1
Solubility: LogP -0.675 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 7 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 6 No. of Arom Bond 17
nHA 5 APOL 39.3767
nHD 5 BPOL 12.7713
Medicinal Chemistry Properties
QED 0.419
Synth 3.352
Natural Product Likeliness 1.915
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.034
HIA 0.849
CACO-2 -5.886
Distribution
MDCK 0.000315935
BBB 0.757
PPB 0.276801
VDSS 0.39
Metabolism
FU 0.630113
CYP1A2-inh 0.046
CYP1A2-sub 0.033
CYP2c19-inh 0.014
CYP2c19-sub 0.063
CYP2c9-inh 0.001
CYP2c9-sub 0.285
CYP2d6-inh 0.005
CYP2d6-sub 0.197
CYP3a4-inh 0.008
CYP3a4-sub 0.023
Excretion
CL 3.008
T12 0.707
Toxicity
hERG 0.022
Ames 0.08
ROA 0.051
SkinSen 0.036
Carcinogencity 0.061
EI 0.023
Respiratory 0.013
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.69482
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