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Chemoinformaics analysis of Eryvarin M


Physiochemical Properties
Molecular Weight 316.309 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 18
Exact Molecular Weight 316.095 nRing 3
Solubility: LogS -3.942 nHRing 1
Solubility: LogP 2.396 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 43.8707
nHD 2 BPOL 22.1273
Medicinal Chemistry Properties
QED 0.905
Synth 2.897
Natural Product Likeliness 1.531
NR-PPAR-gamma 0.169
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.223
HIA 0.009
CACO-2 -4.776
Distribution
MDCK 0.0000179
BBB 0.046
PPB 0.978774
VDSS 0.548
Metabolism
FU 0.0315965
CYP1A2-inh 0.877
CYP1A2-sub 0.946
CYP2c19-inh 0.701
CYP2c19-sub 0.479
CYP2c9-inh 0.706
CYP2c9-sub 0.922
CYP2d6-inh 0.588
CYP2d6-sub 0.913
CYP3a4-inh 0.763
CYP3a4-sub 0.624
Excretion
CL 11.687
T12 0.756
Toxicity
hERG 0.054
Ames 0.212
ROA 0.362
SkinSen 0.482
Carcinogencity 0.258
EI 0.336
Respiratory 0.238
NR-Aromatase 0.265
Antiviral Prediction
Antiviral Yes
Prediction 0.758761
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