Chemoinformaics analysis of diisooctyl ester
Molecular Weight | 904.607 | nRot | 32 |
Heavy Atom Molecular Weight | 830.015 | nRig | 2 |
Exact Molecular Weight | 906.279 | nRing | 0 |
Solubility: LogS | -7.646 | nHRing | 0 |
Solubility: LogP | 10.027 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 119 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 137.051 |
nHD | 0 | BPOL | 126.345 |
QED | 0.038 |
Synth | 3.648 |
Natural Product Likeliness | 0.04 |
NR-PPAR-gamma | 0.998 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.415 |
Pgp-sub | 0.998 |
HIA | 0.002 |
CACO-2 | -5.578 |
MDCK | 0.0000276 |
BBB | 0.002 |
PPB | 1.00704 |
VDSS | 2.576 |
FU | 0.00869267 |
CYP1A2-inh | 0.205 |
CYP1A2-sub | 0.176 |
CYP2c19-inh | 0.913 |
CYP2c19-sub | 0.59 |
CYP2c9-inh | 0.166 |
CYP2c9-sub | 0.97 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.001 |
CYP3a4-inh | 0.312 |
CYP3a4-sub | 0.023 |
CL | 10.358 |
T12 | 0.03 |
hERG | 0.113 |
Ames | 0.009 |
ROA | 0.704 |
SkinSen | 0.98 |
Carcinogencity | 0.076 |
EI | 0.863 |
Respiratory | 0.979 |
NR-Aromatase | 0.968 |
Antiviral | Yes |
Prediction | 0.657423 |