Chemoinformaics analysis of 10,11-(E)-6-Oxo-Dihydroatlantone


Molecular Weight 234.339 nRot 4
Heavy Atom Molecular Weight 212.163 nRig 7
Exact Molecular Weight 234.162 nRing 1
Solubility: LogS -3.093 nHRing 0
Solubility: LogP 3.341 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
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 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 41.3234
nHD 0 BPOL 23.8066
QED 0.841
Synth 2.729
Natural Product Likeliness 0.824
NR-PPAR-gamma 0.071
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.512
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.589
MDCK 0.0000234
BBB 0.562
PPB 0.886489
VDSS 1.712
FU 0.103049
CYP1A2-inh 0.736
CYP1A2-sub 0.886
CYP2c19-inh 0.881
CYP2c19-sub 0.789
CYP2c9-inh 0.84
CYP2c9-sub 0.963
CYP2d6-inh 0.209
CYP2d6-sub 0.784
CYP3a4-inh 0.391
CYP3a4-sub 0.376
CL 15.6
T12 0.719
hERG 0.012
Ames 0.037
ROA 0.063
SkinSen 0.167
Carcinogencity 0.156
EI 0.949
Respiratory 0.285
NR-Aromatase 0.022
Antiviral Yes
Prediction 0.922737