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Chemoinformaics analysis of Galanolactone


Physiochemical Properties
Molecular Weight 318.457 nRot 2
Heavy Atom Molecular Weight 288.217 nRig 21
Exact Molecular Weight 318.219 nRing 4
Solubility: LogS -5.564 nHRing 2
Solubility: LogP 4.575 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 55.8098
nHD 0 BPOL 34.4362
Medicinal Chemistry Properties
QED 0.437
Synth 5.125
Natural Product Likeliness 2.738
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.32
Pgp-sub 0
HIA 0.003
CACO-2 -4.855
Distribution
MDCK 0.0000322
BBB 0.305
PPB 0.896355
VDSS 1.551
Metabolism
FU 0.11787
CYP1A2-inh 0.105
CYP1A2-sub 0.67
CYP2c19-inh 0.259
CYP2c19-sub 0.871
CYP2c9-inh 0.425
CYP2c9-sub 0.269
CYP2d6-inh 0.064
CYP2d6-sub 0.828
CYP3a4-inh 0.721
CYP3a4-sub 0.244
Excretion
CL 15.672
T12 0.056
Toxicity
hERG 0.006
Ames 0.064
ROA 0.06
SkinSen 0.062
Carcinogencity 0.067
EI 0.343
Respiratory 0.885
NR-Aromatase 0.84
Antiviral Prediction
Antiviral No
Prediction 0.55546
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