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Chemoinformaics analysis of Woodfordin A


Physiochemical Properties
Molecular Weight 1725.22 nRot 17
Heavy Atom Molecular Weight 1668.78 nRig 83
Exact Molecular Weight 1724.19 nRing 12
Solubility: LogS -0.85 nHRing 3
Solubility: LogP 2.49 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 9
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 179 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 123 No. of Aromatic Carbocycles 9
nHetero 48 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 2
No. of Carbon atom 75 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 54
No. of Oxygen atom 48 No. of Arom Bond 54
nHA 48 APOL 201.086
nHD 27 BPOL 84.8236
Medicinal Chemistry Properties
QED 0.035
Synth 7.944
Natural Product Likeliness 0.83
NR-PPAR-gamma 0.024
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.18
Pgp-sub 0
HIA 1
CACO-2 -7.811
Distribution
MDCK 0.00000501
BBB 0
PPB 0.92792
VDSS -0.302
Metabolism
FU 2.49007
CYP1A2-inh 0.05
CYP1A2-sub 0
CYP2c19-inh 0.002
CYP2c19-sub 0.003
CYP2c9-inh 0.062
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.014
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 12.992
T12 0.992
Toxicity
hERG 0.003
Ames 0.014
ROA 0
SkinSen 0.985
Carcinogencity 0.002
EI 0.975
Respiratory 0
NR-Aromatase 0.05
Antiviral Prediction
Antiviral Yes
Prediction 0.701938
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