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Chemoinformaics analysis of Mundulea lactone


Physiochemical Properties
Molecular Weight 296.366 nRot 5
Heavy Atom Molecular Weight 276.206 nRig 15
Exact Molecular Weight 296.141 nRing 2
Solubility: LogS -5.374 nHRing 1
Solubility: LogP 4.124 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 47.4719
nHD 0 BPOL 24.4041
Medicinal Chemistry Properties
QED 0.773
Synth 2.821
Natural Product Likeliness 1.28
NR-PPAR-gamma 0.509
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.005
HIA 0.005
CACO-2 -4.779
Distribution
MDCK 0.0000161
BBB 0.048
PPB 0.963864
VDSS 0.498
Metabolism
FU 0.034338
CYP1A2-inh 0.975
CYP1A2-sub 0.902
CYP2c19-inh 0.957
CYP2c19-sub 0.314
CYP2c9-inh 0.879
CYP2c9-sub 0.947
CYP2d6-inh 0.549
CYP2d6-sub 0.874
CYP3a4-inh 0.794
CYP3a4-sub 0.515
Excretion
CL 1.534
T12 0.107
Toxicity
hERG 0.033
Ames 0.022
ROA 0.058
SkinSen 0.596
Carcinogencity 0.245
EI 0.665
Respiratory 0.781
NR-Aromatase 0.907
Antiviral Prediction
Antiviral No
Prediction 0.514315
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