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Chemoinformaics analysis of Mexicanolide


Physiochemical Properties
Molecular Weight 468.546 nRot 3
Heavy Atom Molecular Weight 436.29 nRig 29
Exact Molecular Weight 468.215 nRing 5
Solubility: LogS -4.697 nHRing 2
Solubility: LogP 3.213 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 66 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 72.0414
nHD 0 BPOL 40.7826
Medicinal Chemistry Properties
QED 0.369
Synth 5.719
Natural Product Likeliness 2.731
NR-PPAR-gamma 0.114
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.963
Pgp-sub 0.074
HIA 0.023
CACO-2 -5.061
Distribution
MDCK 0.0000393
BBB 0.601
PPB 0.797765
VDSS 1.359
Metabolism
FU 0.140606
CYP1A2-inh 0.012
CYP1A2-sub 0.137
CYP2c19-inh 0.714
CYP2c19-sub 0.413
CYP2c9-inh 0.857
CYP2c9-sub 0.071
CYP2d6-inh 0.007
CYP2d6-sub 0.116
CYP3a4-inh 0.907
CYP3a4-sub 0.669
Excretion
CL 10.8
T12 0.741
Toxicity
hERG 0.006
Ames 0.03
ROA 0.997
SkinSen 0.121
Carcinogencity 0.847
EI 0.138
Respiratory 0.983
NR-Aromatase 0.103
Antiviral Prediction
Antiviral Yes
Prediction 0.797377
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