Chemoinformaics analysis of PERLOLINE
Molecular Weight | 333.367 | nRot | 3 |
Heavy Atom Molecular Weight | 316.231 | nRig | 23 |
Exact Molecular Weight | 333.123 | nRing | 4 |
Solubility: LogS | -6.011 | nHRing | 2 |
Solubility: LogP | 3.586 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 20 |
No. of Oxygen atom | 3 | No. of Arom Bond | 22 |
nHA | 3 | APOL | 49.3415 |
nHD | 1 | BPOL | 23.6745 |
QED | 0.463 |
Synth | 2.76 |
Natural Product Likeliness | -0.008 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.032 |
Pgp-sub | 0.999 |
HIA | 0.012 |
CACO-2 | -4.998 |
MDCK | 0.0000122 |
BBB | 0.24 |
PPB | 0.799625 |
VDSS | 0.568 |
FU | 0.063211 |
CYP1A2-inh | 0.493 |
CYP1A2-sub | 0.962 |
CYP2c19-inh | 0.366 |
CYP2c19-sub | 0.822 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.757 |
CYP2d6-inh | 0.748 |
CYP2d6-sub | 0.84 |
CYP3a4-inh | 0.075 |
CYP3a4-sub | 0.288 |
CL | 6.189 |
T12 | 0.525 |
hERG | 0.36 |
Ames | 0.968 |
ROA | 0.69 |
SkinSen | 0.734 |
Carcinogencity | 0.886 |
EI | 0.257 |
Respiratory | 0.963 |
NR-Aromatase | 0.91 |
Antiviral | Yes |
Prediction | 0.69074 |