Chemoinformaics analysis of HydroxySitosterol
Molecular Weight | 430.717 | nRot | 6 |
Heavy Atom Molecular Weight | 380.317 | nRig | 20 |
Exact Molecular Weight | 430.381 | nRing | 4 |
Solubility: LogS | -5.489 | nHRing | 0 |
Solubility: LogP | 6.225 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 83.3736 |
nHD | 2 | BPOL | 50.1604 |
QED | 0.446 |
Synth | 4.618 |
Natural Product Likeliness | 2.854 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.475 |
Pgp-sub | 0.009 |
HIA | 0.007 |
CACO-2 | -4.773 |
MDCK | 0.0000169 |
BBB | 0.761 |
PPB | 0.98616 |
VDSS | 1.287 |
FU | 0.0188082 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.61 |
CYP2c19-inh | 0.055 |
CYP2c19-sub | 0.957 |
CYP2c9-inh | 0.101 |
CYP2c9-sub | 0.504 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.554 |
CYP3a4-inh | 0.172 |
CYP3a4-sub | 0.777 |
CL | 13.518 |
T12 | 0.018 |
hERG | 0.03 |
Ames | 0.029 |
ROA | 0.505 |
SkinSen | 0.026 |
Carcinogencity | 0.029 |
EI | 0.007 |
Respiratory | 0.808 |
NR-Aromatase | 0.016 |
Antiviral | No |
Prediction | 0.686287 |