Chemoinformaics analysis of Fluoranthene
Molecular Weight | 202.256 | nRot | 0 |
Heavy Atom Molecular Weight | 192.176 | nRig | 14 |
Exact Molecular Weight | 202.078 | nRing | 4 |
Solubility: LogS | -6.686 | nHRing | 0 |
Solubility: LogP | 7.434 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 3 |
nHetero | 0 | 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 | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 0 | No. of Arom Bond | 17 |
nHA | 0 | APOL | 33.3879 |
nHD | 0 | BPOL | 10.0321 |
QED | 0.471 |
Synth | 4.09 |
Natural Product Likeliness | 2.767 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.95 |
Pgp-sub | 0.007 |
HIA | 0.005 |
CACO-2 | -4.558 |
MDCK | 0.0000157 |
BBB | 0.188 |
PPB | 0.971632 |
VDSS | 6.682 |
FU | 0.0289246 |
CYP1A2-inh | 0.361 |
CYP1A2-sub | 0.349 |
CYP2c19-inh | 0.492 |
CYP2c19-sub | 0.895 |
CYP2c9-inh | 0.734 |
CYP2c9-sub | 0.782 |
CYP2d6-inh | 0.452 |
CYP2d6-sub | 0.457 |
CYP3a4-inh | 0.85 |
CYP3a4-sub | 0.498 |
CL | 11.465 |
T12 | 0.11 |
hERG | 0.078 |
Ames | 0.007 |
ROA | 0.014 |
SkinSen | 0.971 |
Carcinogencity | 0.842 |
EI | 0.513 |
Respiratory | 0.073 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.639471 |