Chemoinformaics analysis of 9,10-Phenanthrenequinone


Molecular Weight 208.216 nRot 0
Heavy Atom Molecular Weight 200.152 nRig 21
Exact Molecular Weight 208.052 nRing 3
Solubility: LogS -6.931 nHRing 0
Solubility: LogP 7.421 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 30.3183
nHD 0 BPOL 9.76166
QED 0.421
Synth 4.491
Natural Product Likeliness 2.744
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.314
Pgp-sub 0
HIA 0.004
CACO-2 -4.733
MDCK 0.00000805
BBB 0.617
PPB 0.98652
VDSS 3.997
FU 0.0140804
CYP1A2-inh 0.083
CYP1A2-sub 0.499
CYP2c19-inh 0.076
CYP2c19-sub 0.907
CYP2c9-inh 0.125
CYP2c9-sub 0.582
CYP2d6-inh 0.013
CYP2d6-sub 0.902
CYP3a4-inh 0.34
CYP3a4-sub 0.531
CL 11.532
T12 0.013
hERG 0.056
Ames 0.025
ROA 0.02
SkinSen 0.113
Carcinogencity 0.083
EI 0.01
Respiratory 0.661
NR-Aromatase 0.552
Antiviral No
Prediction 0.704749