Chemoinformaics analysis of 6-O-Methylipecoside


Molecular Weight 579.599 nRot 8
Heavy Atom Molecular Weight 542.303 nRig 26
Exact Molecular Weight 579.232 nRing 4
Solubility: LogS -1.969 nHRing 3
Solubility: LogP 0.371 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 78 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 41 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 1
No. of Carbon atom 28 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 12 APOL 82.1553
nHD 5 BPOL 49.2447
QED 0.204
Synth 4.912
Natural Product Likeliness 1.929
NR-PPAR-gamma 0.003
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.016
Pgp-sub 0.988
HIA 0.977
CACO-2 -6.11
MDCK 0.0000934
BBB 0.291
PPB 0.724573
VDSS 0.438
FU 0.329335
CYP1A2-inh 0.014
CYP1A2-sub 0.117
CYP2c19-inh 0.019
CYP2c19-sub 0.277
CYP2c9-inh 0.011
CYP2c9-sub 0.104
CYP2d6-inh 0.007
CYP2d6-sub 0.132
CYP3a4-inh 0.061
CYP3a4-sub 0.266
CL 1.773
T12 0.905
hERG 0.076
Ames 0.074
ROA 0.053
SkinSen 0.081
Carcinogencity 0.564
EI 0.01
Respiratory 0.856
NR-Aromatase 0.054
Antiviral Yes
Prediction 0.841963