Chemoinformaics analysis of EPOXYISOACORAGERMACRONE


Molecular Weight 236.355 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 13
Exact Molecular Weight 236.178 nRing 2
Solubility: LogS -3.22 nHRing 1
Solubility: LogP 2.808 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 42.657
nHD 0 BPOL 26.681
QED 0.652
Synth 4.38
Natural Product Likeliness 3.099
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.562
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.605
MDCK 0.0000216
BBB 0.21
PPB 0.930263
VDSS 1.608
FU 0.0341604
CYP1A2-inh 0.075
CYP1A2-sub 0.467
CYP2c19-inh 0.191
CYP2c19-sub 0.942
CYP2c9-inh 0.223
CYP2c9-sub 0.239
CYP2d6-inh 0.012
CYP2d6-sub 0.69
CYP3a4-inh 0.138
CYP3a4-sub 0.724
CL 14.629
T12 0.447
hERG 0.025
Ames 0.036
ROA 0.036
SkinSen 0.847
Carcinogencity 0.408
EI 0.623
Respiratory 0.907
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.872496