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Chemoinformaics analysis of Roxburghine


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 -5.015 nHRing 6
Solubility: LogP 4.777 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 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 1
Pgp-sub 0.177
HIA 0.004
CACO-2 -5.579
Distribution
MDCK 0.0000146
BBB 0.965
PPB 0.95631
VDSS 2.452
Metabolism
FU 0.0252107
CYP1A2-inh 0.175
CYP1A2-sub 0.958
CYP2c19-inh 0.77
CYP2c19-sub 0.88
CYP2c9-inh 0.348
CYP2c9-sub 0.829
CYP2d6-inh 0.944
CYP2d6-sub 0.908
CYP3a4-inh 0.827
CYP3a4-sub 0.93
Excretion
CL 5.022
T12 0.169
Toxicity
hERG 0.963
Ames 0.035
ROA 0.987
SkinSen 0.119
Carcinogencity 0.705
EI 0.009
Respiratory 0.99
NR-Aromatase 0.492
Antiviral Prediction
Antiviral Yes
Prediction 0.669667
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