Chemoinformaics analysis of alpha,alpha-trimethylbenzyl alcohol
Molecular Weight | 150.221 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 6 |
Exact Molecular Weight | 150.104 | nRing | 1 |
Solubility: LogS | -1.889 | nHRing | 0 |
Solubility: LogP | 2.354 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 26.8371 |
nHD | 1 | BPOL | 14.0449 |
QED | 0.65 |
Synth | 1.681 |
Natural Product Likeliness | 0.058 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.008 |
HIA | 0.004 |
CACO-2 | -4.229 |
MDCK | 0.0000228 |
BBB | 0.786 |
PPB | 0.735947 |
VDSS | 3.299 |
FU | 0.37035 |
CYP1A2-inh | 0.753 |
CYP1A2-sub | 0.872 |
CYP2c19-inh | 0.617 |
CYP2c19-sub | 0.808 |
CYP2c9-inh | 0.179 |
CYP2c9-sub | 0.555 |
CYP2d6-inh | 0.192 |
CYP2d6-sub | 0.737 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.474 |
CL | 6.503 |
T12 | 0.489 |
hERG | 0.041 |
Ames | 0.007 |
ROA | 0.039 |
SkinSen | 0.146 |
Carcinogencity | 0.441 |
EI | 0.986 |
Respiratory | 0.012 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.888641 |