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Chemoinformaics analysis of Esculentoside M


Physiochemical Properties
Molecular Weight 1003.1 nRot 10
Heavy Atom Molecular Weight 928.506 nRig 47
Exact Molecular Weight 1002.47 nRing 8
Solubility: LogS -0.651 nHRing 3
Solubility: LogP -1.241 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 144 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 70 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 74 No. of Saturated Hetero Cycles 3
No. of Carbon atom 48 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 22 No. of Arom Bond 0
nHA 22 APOL 147.147
nHD 12 BPOL 88.9933
Medicinal Chemistry Properties
QED 0.06
Synth 6.714
Natural Product Likeliness 1.947
NR-PPAR-gamma 0.824
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.676
Pgp-sub 0.315
HIA 0.999
CACO-2 -6.237
Distribution
MDCK 0.000357865
BBB 0.222
PPB 0.42711
VDSS 0.193
Metabolism
FU 0.279969
CYP1A2-inh 0
CYP1A2-sub 0.678
CYP2c19-inh 0
CYP2c19-sub 0.578
CYP2c9-inh 0
CYP2c9-sub 0.037
CYP2d6-inh 0
CYP2d6-sub 0.042
CYP3a4-inh 0.056
CYP3a4-sub 0.018
Excretion
CL 0.665
T12 0.053
Toxicity
hERG 0.003
Ames 0.132
ROA 0.699
SkinSen 0
Carcinogencity 0.012
EI 0.001
Respiratory 0.016
NR-Aromatase 0.697
Antiviral Prediction
Antiviral Yes
Prediction 0.778207
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