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Chemoinformaics analysis of rubiarbonol K


Physiochemical Properties
Molecular Weight 442.728 nRot 1
Heavy Atom Molecular Weight 392.328 nRig 25
Exact Molecular Weight 442.381 nRing 5
Solubility: LogS -5.087 nHRing 0
Solubility: LogP 6.359 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 85.0436
nHD 2 BPOL 50.1604
Medicinal Chemistry Properties
QED 0.429
Synth 4.958
Natural Product Likeliness 3.555
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.73
Pgp-sub 0
HIA 0.012
CACO-2 -4.856
Distribution
MDCK 0.00000998
BBB 0.915
PPB 0.980362
VDSS 1.159
Metabolism
FU 0.0232143
CYP1A2-inh 0.012
CYP1A2-sub 0.414
CYP2c19-inh 0.045
CYP2c19-sub 0.96
CYP2c9-inh 0.093
CYP2c9-sub 0.437
CYP2d6-inh 0.019
CYP2d6-sub 0.635
CYP3a4-inh 0.185
CYP3a4-sub 0.596
Excretion
CL 19.357
T12 0.011
Toxicity
hERG 0.007
Ames 0.023
ROA 0.458
SkinSen 0.045
Carcinogencity 0.023
EI 0.026
Respiratory 0.951
NR-Aromatase 0.726
Antiviral Prediction
Antiviral No
Prediction 0.817492
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