Chemoinformaics analysis of 2,4-Dimethoxyphenanthrene-3,5-diol


Molecular Weight 270.284 nRot 2
Heavy Atom Molecular Weight 256.172 nRig 16
Exact Molecular Weight 270.089 nRing 3
Solubility: LogS -4.238 nHRing 0
Solubility: LogP 3.498 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 2.316
Natural Product Likeliness 1.192
NR-PPAR-gamma 0.958
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.002
HIA 0.009
CACO-2 -4.921
MDCK 0.0000221
BBB 0.029
PPB 0.948962
VDSS 0.511
FU 0.0671325
CYP1A2-inh 0.979
CYP1A2-sub 0.948
CYP2c19-inh 0.662
CYP2c19-sub 0.238
CYP2c9-inh 0.706
CYP2c9-sub 0.895
CYP2d6-inh 0.648
CYP2d6-sub 0.886
CYP3a4-inh 0.319
CYP3a4-sub 0.23
CL 9.544
T12 0.741
hERG 0.035
Ames 0.734
ROA 0.305
SkinSen 0.946
Carcinogencity 0.757
EI 0.967
Respiratory 0.673
NR-Aromatase 0.645
Antiviral Yes
Prediction 0.710222