Chemoinformaics analysis of Phenanthraquinone
Molecular Weight | 208.216 | nRot | 0 |
Heavy Atom Molecular Weight | 200.152 | nRig | 18 |
Exact Molecular Weight | 208.052 | nRing | 3 |
Solubility: LogS | -4.753 | nHRing | 0 |
Solubility: LogP | 2.784 | 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 | 0.624 |
Synth | 1.477 |
Natural Product Likeliness | 0.075 |
NR-PPAR-gamma | 0.07 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.041 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.579 |
MDCK | 0.0000205 |
BBB | 0.088 |
PPB | 0.9988 |
VDSS | 0.595 |
FU | 0.0102352 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.146 |
CYP2c19-inh | 0.758 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.6 |
CYP2c9-sub | 0.684 |
CYP2d6-inh | 0.069 |
CYP2d6-sub | 0.251 |
CYP3a4-inh | 0.117 |
CYP3a4-sub | 0.151 |
CL | 2.107 |
T12 | 0.112 |
hERG | 0.037 |
Ames | 0.793 |
ROA | 0.084 |
SkinSen | 0.568 |
Carcinogencity | 0.854 |
EI | 0.993 |
Respiratory | 0.053 |
NR-Aromatase | 0.525 |
Antiviral | No |
Prediction | 0.704749 |