Chemoinformaics analysis of 6-TERT-BUTYL-M-CRESOL
Molecular Weight | 164.248 | nRot | 0 |
Heavy Atom Molecular Weight | 148.12 | nRig | 6 |
Exact Molecular Weight | 164.12 | nRing | 1 |
Solubility: LogS | -3.203 | nHRing | 0 |
Solubility: LogP | 3.705 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 29.8407 |
nHD | 1 | BPOL | 16.0513 |
QED | 0.625 |
Synth | 2.003 |
Natural Product Likeliness | 0.155 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.338 |
Pgp-sub | 0.004 |
HIA | 0.02 |
CACO-2 | -4.604 |
MDCK | 0.00002 |
BBB | 0.674 |
PPB | 0.94616 |
VDSS | 3.617 |
FU | 0.0799211 |
CYP1A2-inh | 0.912 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.762 |
CYP2c19-sub | 0.791 |
CYP2c9-inh | 0.518 |
CYP2c9-sub | 0.873 |
CYP2d6-inh | 0.826 |
CYP2d6-sub | 0.892 |
CYP3a4-inh | 0.214 |
CYP3a4-sub | 0.556 |
CL | 9.741 |
T12 | 0.642 |
hERG | 0.015 |
Ames | 0.012 |
ROA | 0.159 |
SkinSen | 0.636 |
Carcinogencity | 0.068 |
EI | 0.989 |
Respiratory | 0.604 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.772482 |