Chemoinformaics analysis of GAMMA-SANTALIC-ACID
Molecular Weight | 514.659 | nRot | 5 |
Heavy Atom Molecular Weight | 472.323 | nRig | 26 |
Exact Molecular Weight | 514.293 | nRing | 4 |
Solubility: LogS | -4.167 | nHRing | 0 |
Solubility: LogP | 2.313 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 83.7193 |
nHD | 3 | BPOL | 45.6067 |
QED | 0.527 |
Synth | 5.274 |
Natural Product Likeliness | 2.748 |
NR-PPAR-gamma | 0.805 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.469 |
Pgp-sub | 0.062 |
HIA | 0.058 |
CACO-2 | -5.426 |
MDCK | 0.000021 |
BBB | 0.945 |
PPB | 0.731257 |
VDSS | 0.358 |
FU | 0.138782 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.433 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.892 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.88 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.193 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.135 |
CL | 16.905 |
T12 | 0.661 |
hERG | 0.001 |
Ames | 0.009 |
ROA | 0.721 |
SkinSen | 0.036 |
Carcinogencity | 0.598 |
EI | 0.016 |
Respiratory | 0.86 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.788432 |