Chemoinformaics analysis of 8-ISOBUTYRYLOXY ISOBORNYL ISOBUTYRATE
Molecular Weight | 310.434 | nRot | 5 |
Heavy Atom Molecular Weight | 280.194 | nRig | 10 |
Exact Molecular Weight | 310.214 | nRing | 2 |
Solubility: LogS | -4.577 | nHRing | 0 |
Solubility: LogP | 4.092 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 53.2718 |
nHD | 0 | BPOL | 35.3042 |
QED | 0.728 |
Synth | 4.747 |
Natural Product Likeliness | 1.953 |
NR-PPAR-gamma | 0.034 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.987 |
Pgp-sub | 0 |
HIA | 0.013 |
CACO-2 | -4.783 |
MDCK | 0.0000232 |
BBB | 0.699 |
PPB | 0.835065 |
VDSS | 1.169 |
FU | 0.219299 |
CYP1A2-inh | 0.066 |
CYP1A2-sub | 0.291 |
CYP2c19-inh | 0.168 |
CYP2c19-sub | 0.948 |
CYP2c9-inh | 0.183 |
CYP2c9-sub | 0.168 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.367 |
CYP3a4-inh | 0.502 |
CYP3a4-sub | 0.496 |
CL | 8.239 |
T12 | 0.161 |
hERG | 0.014 |
Ames | 0.015 |
ROA | 0.047 |
SkinSen | 0.456 |
Carcinogencity | 0.1 |
EI | 0.255 |
Respiratory | 0.125 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.816654 |