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

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Chemoinformaics analysis of Myrtillin


Physiochemical Properties
Molecular Weight 500.84 nRot 4
Heavy Atom Molecular Weight 479.672 nRig 23
Exact Molecular Weight 500.072 nRing 4
Solubility: LogS -2.74 nHRing 2
Solubility: LogP 0.216 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 13 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 12 No. of Arom Bond 17
nHA 11 APOL 60.8767
nHD 9 BPOL 26.2753
Medicinal Chemistry Properties
QED 0.185
Synth 4.367
Natural Product Likeliness 2.083
NR-PPAR-gamma 0.758
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.746
HIA 0.699
CACO-2 -6.517
Distribution
MDCK 0.0000056
BBB 0.014
PPB 0.887255
VDSS 0.708
Metabolism
FU 0.164251
CYP1A2-inh 0.175
CYP1A2-sub 0.04
CYP2c19-inh 0.013
CYP2c19-sub 0.048
CYP2c9-inh 0.006
CYP2c9-sub 0.089
CYP2d6-inh 0.01
CYP2d6-sub 0.163
CYP3a4-inh 0.01
CYP3a4-sub 0.007
Excretion
CL 7.341
T12 0.942
Toxicity
hERG 0.267
Ames 0.689
ROA 0.012
SkinSen 0.941
Carcinogencity 0.035
EI 0.793
Respiratory 0.04
NR-Aromatase 0.844
Antiviral Prediction
Antiviral Yes
Prediction 0.618227
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