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Chemoinformaics analysis of Obetrioside B


Physiochemical Properties
Molecular Weight 917.008 nRot 11
Heavy Atom Molecular Weight 848.464 nRig 44
Exact Molecular Weight 916.43 nRing 8
Solubility: LogS -2.729 nHRing 4
Solubility: LogP 1.126 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 132 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 64 No. of Aromatic Carbocycles 0
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 3
No. of Carbon atom 44 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 20 No. of Arom Bond 0
nHA 20 APOL 134.862
nHD 9 BPOL 85.5781
Medicinal Chemistry Properties
QED 0.097
Synth 6.365
Natural Product Likeliness 2.215
NR-PPAR-gamma 0.31
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 1
HIA 0.996
CACO-2 -6.651
Distribution
MDCK 0.000251727
BBB 0.115
PPB 0.649593
VDSS 0.101
Metabolism
FU 0.146395
CYP1A2-inh 0
CYP1A2-sub 0.082
CYP2c19-inh 0.002
CYP2c19-sub 0.069
CYP2c9-inh 0.001
CYP2c9-sub 0.004
CYP2d6-inh 0.018
CYP2d6-sub 0.067
CYP3a4-inh 0.049
CYP3a4-sub 0.058
Excretion
CL 0.695
T12 0.762
Toxicity
hERG 0.47
Ames 0.077
ROA 0.402
SkinSen 0.8
Carcinogencity 0.071
EI 0.007
Respiratory 0.951
NR-Aromatase 0.805
Antiviral Prediction
Antiviral Yes
Prediction 0.833092
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