Chemoinformaics analysis of ERGOSTEROL
Molecular Weight | 396.659 | nRot | 4 |
Heavy Atom Molecular Weight | 352.307 | nRig | 21 |
Exact Molecular Weight | 396.339 | nRing | 4 |
Solubility: LogS | -6.794 | nHRing | 0 |
Solubility: LogP | 6.281 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 76.9009 |
nHD | 1 | BPOL | 44.1411 |
QED | 0.493 |
Synth | 4.631 |
Natural Product Likeliness | 3.039 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.982 |
Pgp-sub | 0.009 |
HIA | 0.006 |
CACO-2 | -4.747 |
MDCK | 0.00000885 |
BBB | 0.62 |
PPB | 0.998436 |
VDSS | 1.386 |
FU | 0.0162715 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.501 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.971 |
CYP2c9-inh | 0.121 |
CYP2c9-sub | 0.084 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.29 |
CYP3a4-inh | 0.255 |
CYP3a4-sub | 0.919 |
CL | 15.231 |
T12 | 0.028 |
hERG | 0.013 |
Ames | 0.038 |
ROA | 0.474 |
SkinSen | 0.077 |
Carcinogencity | 0.066 |
EI | 0.012 |
Respiratory | 0.911 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.687861 |