Chemoinformaics analysis of ISOBUTYLBENZENE
Molecular Weight | 134.222 | nRot | 2 |
Heavy Atom Molecular Weight | 120.11 | nRig | 6 |
Exact Molecular Weight | 134.11 | nRing | 1 |
Solubility: LogS | -4.093 | nHRing | 0 |
Solubility: LogP | 3.985 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 26.0351 |
nHD | 0 | BPOL | 14.0449 |
QED | 0.583 |
Synth | 1.2 |
Natural Product Likeliness | -0.191 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.02 |
HIA | 0.003 |
CACO-2 | -4.164 |
MDCK | 0.0000293 |
BBB | 0.844 |
PPB | 0.930806 |
VDSS | 2.294 |
FU | 0.0657524 |
CYP1A2-inh | 0.923 |
CYP1A2-sub | 0.485 |
CYP2c19-inh | 0.882 |
CYP2c19-sub | 0.522 |
CYP2c9-inh | 0.726 |
CYP2c9-sub | 0.605 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.103 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.297 |
CL | 11.753 |
T12 | 0.53 |
hERG | 0.04 |
Ames | 0.014 |
ROA | 0.035 |
SkinSen | 0.442 |
Carcinogencity | 0.494 |
EI | 0.993 |
Respiratory | 0.072 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.908742 |