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Chemoinformaics analysis of Chinenoside I


Physiochemical Properties
Molecular Weight 1037.16 nRot 14
Heavy Atom Molecular Weight 956.516 nRig 49
Exact Molecular Weight 1036.51 nRing 9
Solubility: LogS -0.448 nHRing 5
Solubility: LogP -2.045 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 152 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 72 No. of Aromatic Carbocycles 0
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 80 No. of Saturated Hetero Cycles 5
No. of Carbon atom 49 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 23 No. of Arom Bond 0
nHA 23 APOL 153.619
nHD 13 BPOL 96.7486
Medicinal Chemistry Properties
QED 0.075
Synth 6.813
Natural Product Likeliness 2.168
NR-PPAR-gamma 0.437
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.549
Pgp-sub 0.073
HIA 1
CACO-2 -6.128
Distribution
MDCK 0.000287429
BBB 0.096
PPB 0.285747
VDSS -0.438
Metabolism
FU 0.15137
CYP1A2-inh 0
CYP1A2-sub 0.042
CYP2c19-inh 0
CYP2c19-sub 0.044
CYP2c9-inh 0
CYP2c9-sub 0.036
CYP2d6-inh 0
CYP2d6-sub 0.078
CYP3a4-inh 0.001
CYP3a4-sub 0.003
Excretion
CL 0.369
T12 0.047
Toxicity
hERG 0.047
Ames 0.071
ROA 0.965
SkinSen 0.001
Carcinogencity 0.023
EI 0.001
Respiratory 0.005
NR-Aromatase 0.75
Antiviral Prediction
Antiviral Yes
Prediction 0.843146
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