Chemoinformaics analysis of CASTAPRENOL-12
Molecular Weight | 835.443 | nRot | 34 |
Heavy Atom Molecular Weight | 736.659 | nRig | 12 |
Exact Molecular Weight | 834.762 | nRing | 0 |
Solubility: LogS | -7.434 | nHRing | 0 |
Solubility: LogP | 21.406 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 159 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 61 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 98 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 60 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 166.348 |
nHD | 1 | BPOL | 98.3143 |
QED | 0.064 |
Synth | 3.528 |
Natural Product Likeliness | 0.575 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.868 |
Pgp-sub | 0.538 |
HIA | 0.236 |
CACO-2 | -5.123 |
MDCK | 0.00000538 |
BBB | 0 |
PPB | 0.941865 |
VDSS | 20.945 |
FU | 0.0263133 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.056 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.038 |
CYP2c9-inh | 0.093 |
CYP2c9-sub | 0.991 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.003 |
CYP3a4-inh | 0.322 |
CYP3a4-sub | 0.051 |
CL | 7.933 |
T12 | 0 |
hERG | 0.511 |
Ames | 0 |
ROA | 0 |
SkinSen | 0.997 |
Carcinogencity | 0.581 |
EI | 0.156 |
Respiratory | 0 |
NR-Aromatase | 0.175 |
Antiviral | Yes |
Prediction | 0.552333 |