Chemoinformaics analysis of 5,7-Dimethoxyphenanthrene-2,6-diol


Molecular Weight 270.284 nRot 2
Heavy Atom Molecular Weight 256.172 nRig 16
Exact Molecular Weight 270.089 nRing 3
Solubility: LogS -4.003 nHRing 0
Solubility: LogP 3.232 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 3
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 4 APOL 39.2631
nHD 2 BPOL 17.5169
QED 0.7
Synth 2.233
Natural Product Likeliness 1.303
NR-PPAR-gamma 0.958
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.022
HIA 0.008
CACO-2 -4.88
MDCK 0.000025
BBB 0.02
PPB 0.949155
VDSS 0.514
FU 0.0702273
CYP1A2-inh 0.979
CYP1A2-sub 0.947
CYP2c19-inh 0.579
CYP2c19-sub 0.213
CYP2c9-inh 0.582
CYP2c9-sub 0.922
CYP2d6-inh 0.68
CYP2d6-sub 0.904
CYP3a4-inh 0.503
CYP3a4-sub 0.213
CL 11.518
T12 0.816
hERG 0.058
Ames 0.716
ROA 0.337
SkinSen 0.948
Carcinogencity 0.604
EI 0.955
Respiratory 0.755
NR-Aromatase 0.792
Antiviral Yes
Prediction 0.710222