Chemoinformaics analysis of 2-Allyl-6-methylphenol
Molecular Weight | 148.205 | nRot | 2 |
Heavy Atom Molecular Weight | 136.109 | nRig | 7 |
Exact Molecular Weight | 148.089 | nRing | 1 |
Solubility: LogS | -2.223 | nHRing | 0 |
Solubility: LogP | 2.97 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | 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 | 12 | 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 | 25.5035 |
nHD | 1 | BPOL | 12.0385 |
QED | 0.638 |
Synth | 2.08 |
Natural Product Likeliness | 0.499 |
NR-PPAR-gamma | 0.472 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.389 |
MDCK | 0.0000354 |
BBB | 0.603 |
PPB | 0.948316 |
VDSS | 0.491 |
FU | 0.0183088 |
CYP1A2-inh | 0.793 |
CYP1A2-sub | 0.889 |
CYP2c19-inh | 0.655 |
CYP2c19-sub | 0.574 |
CYP2c9-inh | 0.139 |
CYP2c9-sub | 0.761 |
CYP2d6-inh | 0.408 |
CYP2d6-sub | 0.912 |
CYP3a4-inh | 0.146 |
CYP3a4-sub | 0.303 |
CL | 14.137 |
T12 | 0.865 |
hERG | 0.004 |
Ames | 0.041 |
ROA | 0.63 |
SkinSen | 0.898 |
Carcinogencity | 0.578 |
EI | 0.982 |
Respiratory | 0.165 |
NR-Aromatase | 0.021 |
Antiviral | No |
Prediction | 0.904744 |