Chemoinformaics analysis of Sobrerol
Molecular Weight | 170.252 | nRot | 1 |
Heavy Atom Molecular Weight | 152.108 | nRig | 6 |
Exact Molecular Weight | 170.131 | nRing | 1 |
Solubility: LogS | -0.979 | nHRing | 0 |
Solubility: LogP | 1.389 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 30.3063 |
nHD | 2 | BPOL | 18.0577 |
QED | 0.585 |
Synth | 3.886 |
Natural Product Likeliness | 2.805 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.011 |
HIA | 0.016 |
CACO-2 | -4.315 |
MDCK | 0.0000228 |
BBB | 0.976 |
PPB | 0.502696 |
VDSS | 1.11 |
FU | 0.52427 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.146 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.748 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.838 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.397 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.22 |
CL | 8.942 |
T12 | 0.624 |
hERG | 0.01 |
Ames | 0.004 |
ROA | 0.021 |
SkinSen | 0.126 |
Carcinogencity | 0.456 |
EI | 0.973 |
Respiratory | 0.067 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.942817 |