Chemoinformaics analysis of Alpha-Santalal
Molecular Weight | 218.34 | nRot | 4 |
Heavy Atom Molecular Weight | 196.164 | nRig | 11 |
Exact Molecular Weight | 218.167 | nRing | 4 |
Solubility: LogS | -5.123 | nHRing | 0 |
Solubility: LogP | 3.966 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.52 |
Synth | 5.482 |
Natural Product Likeliness | 3.294 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.605 |
MDCK | 0.0000201 |
BBB | 0.967 |
PPB | 0.824102 |
VDSS | 1.25 |
FU | 0.15045 |
CYP1A2-inh | 0.289 |
CYP1A2-sub | 0.817 |
CYP2c19-inh | 0.757 |
CYP2c19-sub | 0.938 |
CYP2c9-inh | 0.483 |
CYP2c9-sub | 0.898 |
CYP2d6-inh | 0.058 |
CYP2d6-sub | 0.867 |
CYP3a4-inh | 0.378 |
CYP3a4-sub | 0.296 |
CL | 6.414 |
T12 | 0.162 |
hERG | 0.02 |
Ames | 0.011 |
ROA | 0.034 |
SkinSen | 0.866 |
Carcinogencity | 0.197 |
EI | 0.95 |
Respiratory | 0.929 |
NR-Aromatase | 0.032 |
Antiviral | Yes |
Prediction | 0.79891 |