Chemoinformaics analysis of Isoperlolyrine
Molecular Weight | 264.284 | nRot | 2 |
Heavy Atom Molecular Weight | 252.188 | nRig | 20 |
Exact Molecular Weight | 264.09 | nRing | 4 |
Solubility: LogS | -3.993 | nHRing | 3 |
Solubility: LogP | 2.47 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 3 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 18 |
No. of Oxygen atom | 2 | No. of Arom Bond | 20 |
nHA | 3 | APOL | 38.5255 |
nHD | 2 | BPOL | 15.4845 |
QED | 0.582 |
Synth | 2.398 |
Natural Product Likeliness | 0.106 |
NR-PPAR-gamma | 0.843 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.111 |
Pgp-sub | 0.004 |
HIA | 0.024 |
CACO-2 | -4.907 |
MDCK | 0.0000107 |
BBB | 0.77 |
PPB | 0.921585 |
VDSS | 0.864 |
FU | 0.0807341 |
CYP1A2-inh | 0.995 |
CYP1A2-sub | 0.492 |
CYP2c19-inh | 0.89 |
CYP2c19-sub | 0.09 |
CYP2c9-inh | 0.703 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.827 |
CYP2d6-sub | 0.913 |
CYP3a4-inh | 0.773 |
CYP3a4-sub | 0.254 |
CL | 5.13 |
T12 | 0.58 |
hERG | 0.046 |
Ames | 0.708 |
ROA | 0.827 |
SkinSen | 0.316 |
Carcinogencity | 0.785 |
EI | 0.798 |
Respiratory | 0.986 |
NR-Aromatase | 0.794 |
Antiviral | Yes |
Prediction | 0.623022 |