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Chemoinformaics analysis of  Ethyl Ester


Physiochemical Properties
Molecular Weight 602.585 nRot 13
Heavy Atom Molecular Weight 567.305 nRig 25
Exact Molecular Weight 602.225 nRing 4
Solubility: LogS -2.392 nHRing 3
Solubility: LogP 1.664 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 42 No. of Aromatic Carbocycles 1
nHetero 15 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 1
No. of Nitrogen atom 6 No. of Arom Atom 15
No. of Oxygen atom 8 No. of Arom Bond 16
nHA 13 APOL 85.0738
nHD 4 BPOL 55.0522
Medicinal Chemistry Properties
QED 0.142
Synth 5.111
Natural Product Likeliness 0.217
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.022
Pgp-sub 0.938
HIA 0.91
CACO-2 -5.996
Distribution
MDCK 0.0000042
BBB 0.245
PPB 0.467194
VDSS 1.71
Metabolism
FU 0.431849
CYP1A2-inh 0.021
CYP1A2-sub 0.204
CYP2c19-inh 0.38
CYP2c19-sub 0.073
CYP2c9-inh 0.306
CYP2c9-sub 0.899
CYP2d6-inh 0.831
CYP2d6-sub 0.135
CYP3a4-inh 0.493
CYP3a4-sub 0.603
Excretion
CL 3.434
T12 0.871
Toxicity
hERG 0.65
Ames 0.779
ROA 0.799
SkinSen 0.188
Carcinogencity 0.096
EI 0.006
Respiratory 0.968
NR-Aromatase 0.96
Antiviral Prediction
Antiviral Yes
Prediction 0.651445
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