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Chemoinformaics analysis of Roxburghine B


Physiochemical Properties
Molecular Weight 492.623 nRot 1
Heavy Atom Molecular Weight 460.367 nRig 40
Exact Molecular Weight 492.253 nRing 8
Solubility: LogS -5.697 nHRing 6
Solubility: LogP 5.463 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 31 No. of Saturated Rings 1
No. of Nitrogen atom 4 No. of Arom Atom 18
No. of Oxygen atom 2 No. of Arom Bond 20
nHA 4 APOL 79.1114
nHD 2 BPOL 39.2666
Medicinal Chemistry Properties
QED 0.366
Synth 4.264
Natural Product Likeliness 0.67
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 1
Pgp-sub 0.993
HIA 0.003
CACO-2 -5.7
Distribution
MDCK 0.0000149
BBB 0.948
PPB 0.947375
VDSS 2.289
Metabolism
FU 0.0348418
CYP1A2-inh 0.366
CYP1A2-sub 0.941
CYP2c19-inh 0.883
CYP2c19-sub 0.737
CYP2c9-inh 0.646
CYP2c9-sub 0.878
CYP2d6-inh 0.925
CYP2d6-sub 0.904
CYP3a4-inh 0.869
CYP3a4-sub 0.916
Excretion
CL 5.026
T12 0.761
Toxicity
hERG 0.958
Ames 0.095
ROA 0.989
SkinSen 0.828
Carcinogencity 0.937
EI 0.012
Respiratory 0.985
NR-Aromatase 0.214
Antiviral Prediction
Antiviral Yes
Prediction 0.669667
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