Chemoinformaics analysis of 22,23-Dihydrobrassicasterol
Molecular Weight | 400.691 | nRot | 5 |
Heavy Atom Molecular Weight | 352.307 | nRig | 20 |
Exact Molecular Weight | 400.371 | nRing | 4 |
Solubility: LogS | -7.006 | nHRing | 0 |
Solubility: LogP | 7.308 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 77 | 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 | 48 | 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 | 79.5681 |
nHD | 1 | BPOL | 48.1539 |
QED | 0.47 |
Synth | 4.35 |
Natural Product Likeliness | 2.676 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.377 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.74 |
MDCK | 0.00000891 |
BBB | 0.854 |
PPB | 0.986758 |
VDSS | 1.842 |
FU | 0.0178981 |
CYP1A2-inh | 0.055 |
CYP1A2-sub | 0.523 |
CYP2c19-inh | 0.071 |
CYP2c19-sub | 0.957 |
CYP2c9-inh | 0.093 |
CYP2c9-sub | 0.216 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.445 |
CYP3a4-inh | 0.181 |
CYP3a4-sub | 0.769 |
CL | 17.948 |
T12 | 0.015 |
hERG | 0.04 |
Ames | 0.032 |
ROA | 0.023 |
SkinSen | 0.176 |
Carcinogencity | 0.067 |
EI | 0.01 |
Respiratory | 0.502 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.695432 |