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Chemoinformaics analysis of Clauslactone G


Physiochemical Properties
Molecular Weight 360.362 nRot 6
Heavy Atom Molecular Weight 340.202 nRig 19
Exact Molecular Weight 360.121 nRing 3
Solubility: LogS -3.054 nHRing 2
Solubility: LogP 1.604 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 7 No. of Arom Bond 11
nHA 7 APOL 50.6799
nHD 2 BPOL 27.0081
Medicinal Chemistry Properties
QED 0.457
Synth 3.951
Natural Product Likeliness 1.667
NR-PPAR-gamma 0.964
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.805
Pgp-sub 0.002
HIA 0.033
CACO-2 -4.899
Distribution
MDCK 0.0000231
BBB 0.375
PPB 0.867209
VDSS 0.57
Metabolism
FU 0.0968473
CYP1A2-inh 0.173
CYP1A2-sub 0.342
CYP2c19-inh 0.268
CYP2c19-sub 0.121
CYP2c9-inh 0.211
CYP2c9-sub 0.837
CYP2d6-inh 0.166
CYP2d6-sub 0.818
CYP3a4-inh 0.094
CYP3a4-sub 0.268
Excretion
CL 12.477
T12 0.455
Toxicity
hERG 0.032
Ames 0.024
ROA 0.097
SkinSen 0.158
Carcinogencity 0.931
EI 0.015
Respiratory 0.018
NR-Aromatase 0.285
Antiviral Prediction
Antiviral No
Prediction 0.704164
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