Chemoinformaics analysis of 3-Methoxyphenanthrene-1,4-dione


Molecular Weight 238.242 nRot 1
Heavy Atom Molecular Weight 228.162 nRig 18
Exact Molecular Weight 238.063 nRing 3
Solubility: LogS -4.779 nHRing 0
Solubility: LogP 2.808 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 3 APOL 34.1239
nHD 0 BPOL 13.5041
QED 0.767
Synth 2.147
Natural Product Likeliness 1.295
NR-PPAR-gamma 0.029
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.038
Pgp-sub 0
HIA 0.003
CACO-2 -4.646
MDCK 0.000021
BBB 0.11
PPB 0.9844
VDSS 0.55
FU 0.013
CYP1A2-inh 0.986
CYP1A2-sub 0.865
CYP2c19-inh 0.93
CYP2c19-sub 0.146
CYP2c9-inh 0.862
CYP2c9-sub 0.836
CYP2d6-inh 0.85
CYP2d6-sub 0.468
CYP3a4-inh 0.83
CYP3a4-sub 0.173
CL 4.664
T12 0.117
hERG 0.032
Ames 0.935
ROA 0.813
SkinSen 0.93
Carcinogencity 0.931
EI 0.978
Respiratory 0.609
NR-Aromatase 0.611
Antiviral Yes
Prediction 0.679337