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Chemoinformaics analysis of Talinumoside I


Physiochemical Properties
Molecular Weight 838.985 nRot 7
Heavy Atom Molecular Weight 772.457 nRig 41
Exact Molecular Weight 838.435 nRing 7
Solubility: LogS -3.54 nHRing 2
Solubility: LogP 2.663 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 125 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 59 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 2
No. of Carbon atom 43 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 16 No. of Arom Bond 0
nHA 15 APOL 128.65
nHD 8 BPOL 77.4957
Medicinal Chemistry Properties
QED 0.103
Synth 5.92
Natural Product Likeliness 2.56
NR-PPAR-gamma 0.603
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.843
Pgp-sub 0.032
HIA 0.845
CACO-2 -6.017
Distribution
MDCK 0.0000447
BBB 0.123
PPB 0.758466
VDSS 0.47
Metabolism
FU 0.13878
CYP1A2-inh 0.001
CYP1A2-sub 0.907
CYP2c19-inh 0.002
CYP2c19-sub 0.39
CYP2c9-inh 0.002
CYP2c9-sub 0.022
CYP2d6-inh 0.006
CYP2d6-sub 0.05
CYP3a4-inh 0.113
CYP3a4-sub 0.02
Excretion
CL 0.794
T12 0.656
Toxicity
hERG 0.016
Ames 0.181
ROA 0.091
SkinSen 0.018
Carcinogencity 0.126
EI 0.008
Respiratory 0.572
NR-Aromatase 0.816
Antiviral Prediction
Antiviral Yes
Prediction 0.840833
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