Chemoinformaics analysis of ISOLAPPAOL-C
Molecular Weight | 554.592 | nRot | 11 |
Heavy Atom Molecular Weight | 520.32 | nRig | 24 |
Exact Molecular Weight | 554.215 | nRing | 4 |
Solubility: LogS | -4.173 | nHRing | 1 |
Solubility: LogP | 2.366 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 3 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 10 | No. of Arom Bond | 18 |
nHA | 10 | APOL | 80.791 |
nHD | 5 | BPOL | 41.921 |
QED | 0.223 |
Synth | 4.116 |
Natural Product Likeliness | 1.54 |
NR-PPAR-gamma | 0.941 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.018 |
Pgp-sub | 0.015 |
HIA | 0.248 |
CACO-2 | -5.085 |
MDCK | 0.00000476 |
BBB | 0.055 |
PPB | 0.947856 |
VDSS | 0.603 |
FU | 0.0785567 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.911 |
CYP2c19-inh | 0.085 |
CYP2c19-sub | 0.803 |
CYP2c9-inh | 0.449 |
CYP2c9-sub | 0.803 |
CYP2d6-inh | 0.127 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.763 |
CYP3a4-sub | 0.917 |
CL | 14.14 |
T12 | 0.842 |
hERG | 0.095 |
Ames | 0.051 |
ROA | 0.086 |
SkinSen | 0.757 |
Carcinogencity | 0.048 |
EI | 0.048 |
Respiratory | 0.031 |
NR-Aromatase | 0.713 |
Antiviral | Yes |
Prediction | 0.866472 |