Chemoinformaics analysis of alpha-Santalyl acetate
Molecular Weight | 262.393 | nRot | 5 |
Heavy Atom Molecular Weight | 236.185 | nRig | 25 |
Exact Molecular Weight | 262.193 | nRing | 4 |
Solubility: LogS | -4.72 | nHRing | 0 |
Solubility: LogP | 3.843 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 2 | APOL | 47.3306 |
nHD | 0 | BPOL | 28.6874 |
QED | 0.621 |
Synth | 5.089 |
Natural Product Likeliness | 2.781 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.132 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.696 |
MDCK | 0.0000152 |
BBB | 0.945 |
PPB | 0.816745 |
VDSS | 0.95 |
FU | 0.128891 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.265 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.959 |
CYP2c9-inh | 0.08 |
CYP2c9-sub | 0.121 |
CYP2d6-inh | 0.805 |
CYP2d6-sub | 0.721 |
CYP3a4-inh | 0.875 |
CYP3a4-sub | 0.861 |
CL | 18.464 |
T12 | 0.147 |
hERG | 0.033 |
Ames | 0.009 |
ROA | 0.252 |
SkinSen | 0.062 |
Carcinogencity | 0.817 |
EI | 0.009 |
Respiratory | 0.981 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.644462 |