Chemoinformaics analysis of 5-Hydroxy-3-methoxyphenanthrene-1,4-dione


Molecular Weight 254.241 nRot 1
Heavy Atom Molecular Weight 244.161 nRig 18
Exact Molecular Weight 254.058 nRing 3
Solubility: LogS -4.37 nHRing 0
Solubility: LogP 2.743 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 34.9259
nHD 1 BPOL 13.5041
QED 0.849
Synth 2.463
Natural Product Likeliness 1.752
NR-PPAR-gamma 0.893
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0
HIA 0.005
CACO-2 -4.89
MDCK 0.0000197
BBB 0.214
PPB 0.989796
VDSS 0.417
FU 0.0143166
CYP1A2-inh 0.988
CYP1A2-sub 0.776
CYP2c19-inh 0.883
CYP2c19-sub 0.071
CYP2c9-inh 0.842
CYP2c9-sub 0.845
CYP2d6-inh 0.857
CYP2d6-sub 0.383
CYP3a4-inh 0.784
CYP3a4-sub 0.15
CL 5.682
T12 0.381
hERG 0.02
Ames 0.891
ROA 0.922
SkinSen 0.925
Carcinogencity 0.929
EI 0.976
Respiratory 0.391
NR-Aromatase 0.391
Antiviral Yes
Prediction 0.701477