Chemoinformaics analysis of 7-Hydroxy-2,3,4,8-tetramethoxyphenanthrene


Molecular Weight 314.337 nRot 4
Heavy Atom Molecular Weight 296.193 nRig 16
Exact Molecular Weight 314.115 nRing 3
Solubility: LogS -4.611 nHRing 0
Solubility: LogP 3.391 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 46.0723
nHD 1 BPOL 25.0017
QED 0.744
Synth 2.274
Natural Product Likeliness 1.081
NR-PPAR-gamma 0.805
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.064
Pgp-sub 0.018
HIA 0.006
CACO-2 -4.819
MDCK 0.0000438
BBB 0.055
PPB 0.849527
VDSS 0.477
FU 0.152215
CYP1A2-inh 0.937
CYP1A2-sub 0.979
CYP2c19-inh 0.699
CYP2c19-sub 0.862
CYP2c9-inh 0.413
CYP2c9-sub 0.909
CYP2d6-inh 0.307
CYP2d6-sub 0.916
CYP3a4-inh 0.525
CYP3a4-sub 0.553
CL 8.931
T12 0.526
hERG 0.159
Ames 0.585
ROA 0.441
SkinSen 0.935
Carcinogencity 0.318
EI 0.918
Respiratory 0.709
NR-Aromatase 0.788
Antiviral Yes
Prediction 0.816377