Chemoinformaics analysis of 7,8-DIMETHOXY-9,10-DIHYDROPHENANTHRENE-2,4,6-TRIOL


Molecular Weight 288.299 nRot 2
Heavy Atom Molecular Weight 272.171 nRig 16
Exact Molecular Weight 288.1 nRing 3
Solubility: LogS -3.479 nHRing 0
Solubility: LogP 3.04 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
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 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 41.3987
nHD 3 BPOL 19.5233
QED 0.791
Synth 2.665
Natural Product Likeliness 1.861
NR-PPAR-gamma 0.904
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.087
HIA 0.007
CACO-2 -4.939
MDCK 0.0000137
BBB 0.035
PPB 0.961685
VDSS 0.566
FU 0.0533187
CYP1A2-inh 0.92
CYP1A2-sub 0.935
CYP2c19-inh 0.127
CYP2c19-sub 0.08
CYP2c9-inh 0.161
CYP2c9-sub 0.898
CYP2d6-inh 0.618
CYP2d6-sub 0.862
CYP3a4-inh 0.446
CYP3a4-sub 0.217
CL 8.912
T12 0.744
hERG 0.21
Ames 0.386
ROA 0.146
SkinSen 0.887
Carcinogencity 0.022
EI 0.733
Respiratory 0.495
NR-Aromatase 0.722
Antiviral Yes
Prediction 0.877291