Chemoinformaics analysis of ISOETIN 5,7-DIMETHYL ETHER


Molecular Weight 330.292 nRot 3
Heavy Atom Molecular Weight 316.18 nRig 18
Exact Molecular Weight 330.074 nRing 3
Solubility: LogS -3.613 nHRing 1
Solubility: LogP 3.107 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 43.3391
nHD 3 BPOL 20.1209
QED 0.5
Synth 2.497
Natural Product Likeliness 1.207
NR-PPAR-gamma 0.948
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.647
HIA 0.112
CACO-2 -4.976
MDCK 0.0000118
BBB 0.005
PPB 0.919699
VDSS 0.678
FU 0.1195
CYP1A2-inh 0.96
CYP1A2-sub 0.938
CYP2c19-inh 0.238
CYP2c19-sub 0.061
CYP2c9-inh 0.66
CYP2c9-sub 0.896
CYP2d6-inh 0.44
CYP2d6-sub 0.895
CYP3a4-inh 0.481
CYP3a4-sub 0.151
CL 7.708
T12 0.83
hERG 0.076
Ames 0.458
ROA 0.03
SkinSen 0.844
Carcinogencity 0.023
EI 0.927
Respiratory 0.318
NR-Aromatase 0.876
Antiviral Yes
Prediction 0.851755