Chemoinformaics analysis of Artomunoxanthentrione


Molecular Weight 444.439 nRot 2
Heavy Atom Molecular Weight 424.279 nRig 30
Exact Molecular Weight 444.121 nRing 5
Solubility: LogS -6.255 nHRing 2
Solubility: LogP 4.945 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 7 No. of Arom Bond 16
nHA 7 APOL 62.3699
nHD 1 BPOL 27.8761
QED 0.568
Synth 3.509
Natural Product Likeliness 2.548
NR-PPAR-gamma 0.794
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.992
Pgp-sub 0
HIA 0.032
CACO-2 -5.067
MDCK 0.000017
BBB 0.004
PPB 0.831247
VDSS 0.409
FU 0.106302
CYP1A2-inh 0.744
CYP1A2-sub 0.664
CYP2c19-inh 0.846
CYP2c19-sub 0.096
CYP2c9-inh 0.879
CYP2c9-sub 0.365
CYP2d6-inh 0.148
CYP2d6-sub 0.151
CYP3a4-inh 0.546
CYP3a4-sub 0.103
CL 1.922
T12 0.055
hERG 0.009
Ames 0.696
ROA 0.974
SkinSen 0.857
Carcinogencity 0.95
EI 0.018
Respiratory 0.586
NR-Aromatase 0.937
Antiviral Yes
Prediction 0.718577