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Chemoinformaics analysis of Benzoylm Esaconine


Physiochemical Properties
Molecular Weight 589.682 nRot 7
Heavy Atom Molecular Weight 546.338 nRig 31
Exact Molecular Weight 589.289 nRing 7
Solubility: LogS -3.32 nHRing 1
Solubility: LogP 1.02 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 85 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 42 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 1
No. of Carbon atom 31 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 11 APOL 89.5621
nHD 4 BPOL 54.3959
Medicinal Chemistry Properties
QED 0.311
Synth 7.26
Natural Product Likeliness 2.998
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.983
Pgp-sub 0.967
HIA 0.99
CACO-2 -5.443
Distribution
MDCK 0.0000909
BBB 0.105
PPB 0.173627
VDSS 1.659
Metabolism
FU 0.618865
CYP1A2-inh 0.001
CYP1A2-sub 0.36
CYP2c19-inh 0.001
CYP2c19-sub 0.789
CYP2c9-inh 0.001
CYP2c9-sub 0.02
CYP2d6-inh 0.008
CYP2d6-sub 0.315
CYP3a4-inh 0.023
CYP3a4-sub 0.346
Excretion
CL 3.119
T12 0.009
Toxicity
hERG 0.175
Ames 0.063
ROA 0.651
SkinSen 0.022
Carcinogencity 0.006
EI 0.003
Respiratory 0.959
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.764481
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