Chemoinformaics analysis of 7-HYDROXY-3,6-DIMETHOXY-9-PHENYLPHENANTHRENE-1,4-DIONE


Molecular Weight 360.365 nRot 3
Heavy Atom Molecular Weight 344.237 nRig 24
Exact Molecular Weight 360.1 nRing 4
Solubility: LogS -6.206 nHRing 0
Solubility: LogP 3.926 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 51.4187
nHD 1 BPOL 21.2593
QED 0.76
Synth 2.44
Natural Product Likeliness 1.343
NR-PPAR-gamma 0.797
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.1
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.989
MDCK 0.0000252
BBB 0.078
PPB 0.981955
VDSS 0.377
FU 0.014254
CYP1A2-inh 0.957
CYP1A2-sub 0.82
CYP2c19-inh 0.958
CYP2c19-sub 0.07
CYP2c9-inh 0.902
CYP2c9-sub 0.862
CYP2d6-inh 0.872
CYP2d6-sub 0.408
CYP3a4-inh 0.848
CYP3a4-sub 0.17
CL 4.801
T12 0.179
hERG 0.144
Ames 0.893
ROA 0.548
SkinSen 0.891
Carcinogencity 0.877
EI 0.684
Respiratory 0.479
NR-Aromatase 0.825
Antiviral Yes
Prediction 0.840834