Chemoinformaics analysis of 2,6-Phenanthrenediol, 1,5,7-trimethoxy-


Molecular Weight 300.31 nRot 3
Heavy Atom Molecular Weight 284.182 nRig 16
Exact Molecular Weight 300.1 nRing 3
Solubility: LogS -4.287 nHRing 0
Solubility: LogP 3.308 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 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 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 5 APOL 43.0687
nHD 2 BPOL 21.2593
QED 0.725
Synth 2.376
Natural Product Likeliness 1.355
NR-PPAR-gamma 0.954
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.008
HIA 0.013
CACO-2 -4.959
MDCK 0.0000313
BBB 0.022
PPB 0.886736
VDSS 0.484
FU 0.137615
CYP1A2-inh 0.964
CYP1A2-sub 0.968
CYP2c19-inh 0.403
CYP2c19-sub 0.543
CYP2c9-inh 0.541
CYP2c9-sub 0.868
CYP2d6-inh 0.481
CYP2d6-sub 0.891
CYP3a4-inh 0.403
CYP3a4-sub 0.287
CL 9.842
T12 0.739
hERG 0.052
Ames 0.671
ROA 0.56
SkinSen 0.94
Carcinogencity 0.508
EI 0.937
Respiratory 0.781
NR-Aromatase 0.82
Antiviral Yes
Prediction 0.752381