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Chemoinformaics analysis of Rocymosin B


Physiochemical Properties
Molecular Weight 436.413 nRot 7
Heavy Atom Molecular Weight 412.221 nRig 19
Exact Molecular Weight 436.137 nRing 3
Solubility: LogS -2.421 nHRing 1
Solubility: LogP -0.616 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 59.093
nHD 7 BPOL 28.417
Medicinal Chemistry Properties
QED 0.282
Synth 3.883
Natural Product Likeliness 1.516
NR-PPAR-gamma 0.031
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.466
HIA 0.875
CACO-2 -6.348
Distribution
MDCK 0.0000257
BBB 0.693
PPB 0.516748
VDSS 0.51
Metabolism
FU 0.434936
CYP1A2-inh 0.036
CYP1A2-sub 0.028
CYP2c19-inh 0.016
CYP2c19-sub 0.062
CYP2c9-inh 0.002
CYP2c9-sub 0.576
CYP2d6-inh 0.011
CYP2d6-sub 0.28
CYP3a4-inh 0.017
CYP3a4-sub 0.06
Excretion
CL 4.185
T12 0.535
Toxicity
hERG 0.034
Ames 0.209
ROA 0.284
SkinSen 0.056
Carcinogencity 0.315
EI 0.013
Respiratory 0.019
NR-Aromatase 0.104
Antiviral Prediction
Antiviral Yes
Prediction 0.70626
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