Chemoinformaics analysis of (E)-.alpha.-Santalic acid
Molecular Weight | 234.339 | nRot | 4 |
Heavy Atom Molecular Weight | 212.163 | nRig | 11 |
Exact Molecular Weight | 234.162 | nRing | 4 |
Solubility: LogS | -4.017 | nHRing | 0 |
Solubility: LogP | 3.792 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
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 | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.3234 |
nHD | 1 | BPOL | 22.9386 |
QED | 0.756 |
Synth | 5.223 |
Natural Product Likeliness | 3.12 |
NR-PPAR-gamma | 0.08 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.619 |
MDCK | 0.0000244 |
BBB | 0.81 |
PPB | 0.86778 |
VDSS | 0.512 |
FU | 0.164555 |
CYP1A2-inh | 0.055 |
CYP1A2-sub | 0.796 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.801 |
CYP2c9-inh | 0.395 |
CYP2c9-sub | 0.787 |
CYP2d6-inh | 0.052 |
CYP2d6-sub | 0.274 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.143 |
CL | 4.613 |
T12 | 0.202 |
hERG | 0.018 |
Ames | 0.003 |
ROA | 0.049 |
SkinSen | 0.887 |
Carcinogencity | 0.061 |
EI | 0.84 |
Respiratory | 0.886 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.821739 |