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Chemoinformaics analysis of 7-O-Methylipecoside


Physiochemical Properties
Molecular Weight 870.983 nRot 10
Heavy Atom Molecular Weight 804.455 nRig 43
Exact Molecular Weight 870.425 nRing 8
Solubility: LogS -2.011 nHRing 4
Solubility: LogP -0.157 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 127 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 61 No. of Aromatic Carbocycles 0
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 3
No. of Carbon atom 43 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 18 No. of Arom Bond 0
nHA 18 APOL 130.254
nHD 9 BPOL 80.9677
Medicinal Chemistry Properties
QED 0.139
Synth 6.341
Natural Product Likeliness 1.936
NR-PPAR-gamma 0.404
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.732
Pgp-sub 0.404
HIA 0.998
CACO-2 -6.251
Distribution
MDCK 0.000187805
BBB 0.081
PPB 0.782897
VDSS 0.143
Metabolism
FU 0.127046
CYP1A2-inh 0
CYP1A2-sub 0.102
CYP2c19-inh 0.001
CYP2c19-sub 0.091
CYP2c9-inh 0
CYP2c9-sub 0.044
CYP2d6-inh 0
CYP2d6-sub 0.116
CYP3a4-inh 0.015
CYP3a4-sub 0.028
Excretion
CL 0.661
T12 0.051
Toxicity
hERG 0.195
Ames 0.094
ROA 0.94
SkinSen 0.007
Carcinogencity 0.043
EI 0.002
Respiratory 0.156
NR-Aromatase 0.815
Antiviral Prediction
Antiviral Yes
Prediction 0.844232
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