Chemoinformaics analysis of 1-(3-Methylbutyl)-2,3,5-trimethylbenzene
Molecular Weight | 190.33 | nRot | 3 |
Heavy Atom Molecular Weight | 168.154 | nRig | 6 |
Exact Molecular Weight | 190.172 | nRing | 1 |
Solubility: LogS | -6.055 | nHRing | 0 |
Solubility: LogP | 5.7 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 38.0494 |
nHD | 0 | BPOL | 22.0706 |
QED | 0.67 |
Synth | 1.974 |
Natural Product Likeliness | 0 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.135 |
Pgp-sub | 0.008 |
HIA | 0.007 |
CACO-2 | -4.559 |
MDCK | 0.0000183 |
BBB | 0.855 |
PPB | 0.969647 |
VDSS | 2.617 |
FU | 0.0227397 |
CYP1A2-inh | 0.412 |
CYP1A2-sub | 0.914 |
CYP2c19-inh | 0.756 |
CYP2c19-sub | 0.914 |
CYP2c9-inh | 0.554 |
CYP2c9-sub | 0.871 |
CYP2d6-inh | 0.177 |
CYP2d6-sub | 0.894 |
CYP3a4-inh | 0.363 |
CYP3a4-sub | 0.333 |
CL | 9.422 |
T12 | 0.202 |
hERG | 0.023 |
Ames | 0.03 |
ROA | 0.019 |
SkinSen | 0.265 |
Carcinogencity | 0.11 |
EI | 0.992 |
Respiratory | 0.028 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.676766 |