Chemoinformaics analysis of 7-O-Methylneoipecoside


Molecular Weight 579.599 nRot 8
Heavy Atom Molecular Weight 542.303 nRig 26
Exact Molecular Weight 579.232 nRing 4
Solubility: LogS -1.978 nHRing 3
Solubility: LogP 0.388 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 4.966
Natural Product Likeliness 1.918
NR-PPAR-gamma 0.007
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.018
Pgp-sub 0.977
HIA 0.967
CACO-2 -6.125
MDCK 0.0000921
BBB 0.277
PPB 0.732081
VDSS 0.534
FU 0.297288
CYP1A2-inh 0.01
CYP1A2-sub 0.114
CYP2c19-inh 0.018
CYP2c19-sub 0.513
CYP2c9-inh 0.013
CYP2c9-sub 0.152
CYP2d6-inh 0.008
CYP2d6-sub 0.137
CYP3a4-inh 0.064
CYP3a4-sub 0.335
CL 1.534
T12 0.923
hERG 0.077
Ames 0.079
ROA 0.146
SkinSen 0.079
Carcinogencity 0.843
EI 0.01
Respiratory 0.906
NR-Aromatase 0.145
Antiviral Yes
Prediction 0.841963