Chemoinformaics analysis of 2,4,5,6-Phenanthrenetetrol
Molecular Weight | 242.23 | nRot | 0 |
Heavy Atom Molecular Weight | 232.15 | nRig | 16 |
Exact Molecular Weight | 242.058 | nRing | 3 |
Solubility: LogS | -3.559 | nHRing | 0 |
Solubility: LogP | 3.038 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 3 |
nHetero | 4 | 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 | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 33.2559 |
nHD | 4 | BPOL | 10.0321 |
QED | 0.361 |
Synth | 2.429 |
Natural Product Likeliness | 1.275 |
NR-PPAR-gamma | 0.953 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.004 |
HIA | 0.919 |
CACO-2 | -5.108 |
MDCK | 0.00000635 |
BBB | 0.011 |
PPB | 0.974403 |
VDSS | 0.579 |
FU | 0.0415715 |
CYP1A2-inh | 0.987 |
CYP1A2-sub | 0.159 |
CYP2c19-inh | 0.099 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.588 |
CYP2c9-sub | 0.83 |
CYP2d6-inh | 0.55 |
CYP2d6-sub | 0.469 |
CYP3a4-inh | 0.178 |
CYP3a4-sub | 0.078 |
CL | 15.49 |
T12 | 0.872 |
hERG | 0.014 |
Ames | 0.781 |
ROA | 0.384 |
SkinSen | 0.959 |
Carcinogencity | 0.711 |
EI | 0.96 |
Respiratory | 0.402 |
NR-Aromatase | 0.099 |
Antiviral | Yes |
Prediction | 0.627703 |