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

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Chemoinformaics analysis of Eicosa methyl


Physiochemical Properties
Molecular Weight 511.707 nRot 6
Heavy Atom Molecular Weight 466.347 nRig 25
Exact Molecular Weight 511.341 nRing 3
Solubility: LogS -5.441 nHRing 2
Solubility: LogP 5.197 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 45 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 9
No. of Oxygen atom 4 No. of Arom Bond 10
nHA 5 APOL 86.6137
nHD 2 BPOL 52.3343
Medicinal Chemistry Properties
QED 0.526
Synth 4.851
Natural Product Likeliness -0.064
NR-PPAR-gamma 0.08
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.989
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.68
Distribution
MDCK 0.0000273
BBB 0.442
PPB 0.944232
VDSS 0.857
Metabolism
FU 0.0379836
CYP1A2-inh 0.075
CYP1A2-sub 0.158
CYP2c19-inh 0.829
CYP2c19-sub 0.098
CYP2c9-inh 0.762
CYP2c9-sub 0.903
CYP2d6-inh 0.46
CYP2d6-sub 0.426
CYP3a4-inh 0.955
CYP3a4-sub 0.414
Excretion
CL 9.031
T12 0.359
Toxicity
hERG 0.033
Ames 0.519
ROA 0.684
SkinSen 0.054
Carcinogencity 0.903
EI 0.008
Respiratory 0.078
NR-Aromatase 0.827
Antiviral Prediction
Antiviral Yes
Prediction 0.863206
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