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Chemoinformaics analysis of rubiyunnanol C


Physiochemical Properties
Molecular Weight 488.709 nRot 2
Heavy Atom Molecular Weight 440.325 nRig 27
Exact Molecular Weight 488.35 nRing 5
Solubility: LogS -4.423 nHRing 0
Solubility: LogP 3.577 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 86.1161
nHD 4 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.535
Synth 5.293
Natural Product Likeliness 2.982
NR-PPAR-gamma 0.211
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.446
Pgp-sub 0.009
HIA 0.031
CACO-2 -4.962
Distribution
MDCK 0.0000187
BBB 0.955
PPB 0.646641
VDSS 1.072
Metabolism
FU 0.1926
CYP1A2-inh 0.002
CYP1A2-sub 0.264
CYP2c19-inh 0.011
CYP2c19-sub 0.924
CYP2c9-inh 0.078
CYP2c9-sub 0.114
CYP2d6-inh 0.001
CYP2d6-sub 0.202
CYP3a4-inh 0.344
CYP3a4-sub 0.381
Excretion
CL 18.799
T12 0.06
Toxicity
hERG 0.007
Ames 0.02
ROA 0.948
SkinSen 0.043
Carcinogencity 0.013
EI 0.017
Respiratory 0.785
NR-Aromatase 0.837
Antiviral Prediction
Antiviral Yes
Prediction 0.675981
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