Chemoinformaics analysis of y-taraxasterol
Molecular Weight | 426.729 | nRot | 0 |
Heavy Atom Molecular Weight | 376.329 | nRig | 27 |
Exact Molecular Weight | 426.386 | nRing | 5 |
Solubility: LogS | -6.064 | nHRing | 0 |
Solubility: LogP | 7.126 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 84.2417 |
nHD | 1 | BPOL | 50.1604 |
QED | 0.389 |
Synth | 4.842 |
Natural Product Likeliness | 3.223 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.254 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -5.028 |
MDCK | 0.00000808 |
BBB | 0.79 |
PPB | 0.992163 |
VDSS | 1.331 |
FU | 0.0225532 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.49 |
CYP2c19-inh | 0.055 |
CYP2c19-sub | 0.964 |
CYP2c9-inh | 0.08 |
CYP2c9-sub | 0.236 |
CYP2d6-inh | 0.087 |
CYP2d6-sub | 0.868 |
CYP3a4-inh | 0.184 |
CYP3a4-sub | 0.611 |
CL | 16.329 |
T12 | 0.01 |
hERG | 0.014 |
Ames | 0.018 |
ROA | 0.342 |
SkinSen | 0.184 |
Carcinogencity | 0.009 |
EI | 0.222 |
Respiratory | 0.773 |
NR-Aromatase | 0.363 |
Antiviral | No |
Prediction | 0.735711 |