Chemoinformaics analysis of ALPHA-ROTUNOL
Molecular Weight | 234.339 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 13 |
Exact Molecular Weight | 234.162 | nRing | 2 |
Solubility: LogS | -3.303 | nHRing | 0 |
Solubility: LogP | 2.492 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 41.3234 |
nHD | 1 | BPOL | 22.9386 |
QED | 0.708 |
Synth | 4.354 |
Natural Product Likeliness | 2.97 |
NR-PPAR-gamma | 0.022 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.62 |
MDCK | 0.0000229 |
BBB | 0.548 |
PPB | 0.782695 |
VDSS | 1.422 |
FU | 0.156917 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.832 |
CYP2c19-inh | 0.152 |
CYP2c19-sub | 0.896 |
CYP2c9-inh | 0.067 |
CYP2c9-sub | 0.287 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.675 |
CYP3a4-inh | 0.064 |
CYP3a4-sub | 0.795 |
CL | 7.766 |
T12 | 0.252 |
hERG | 0.022 |
Ames | 0.013 |
ROA | 0.036 |
SkinSen | 0.312 |
Carcinogencity | 0.918 |
EI | 0.241 |
Respiratory | 0.868 |
NR-Aromatase | 0.728 |
Antiviral | Yes |
Prediction | 0.91704 |