Chemoinformaics analysis of delta-avenasterol
Molecular Weight | 412.702 | nRot | 5 |
Heavy Atom Molecular Weight | 364.318 | nRig | 21 |
Exact Molecular Weight | 412.371 | nRing | 4 |
Solubility: LogS | -6.687 | nHRing | 0 |
Solubility: LogP | 7.08 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | 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 | 29 | 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 | 81.2381 |
nHD | 1 | BPOL | 48.1539 |
QED | 0.454 |
Synth | 4.657 |
Natural Product Likeliness | 2.944 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.528 |
Pgp-sub | 0.005 |
HIA | 0.005 |
CACO-2 | -4.657 |
MDCK | 0.0000458 |
BBB | 0.024 |
PPB | 0.996391 |
VDSS | 1.295 |
FU | 0.0182496 |
CYP1A2-inh | 0.113 |
CYP1A2-sub | 0.461 |
CYP2c19-inh | 0.128 |
CYP2c19-sub | 0.944 |
CYP2c9-inh | 0.281 |
CYP2c9-sub | 0.295 |
CYP2d6-inh | 0.127 |
CYP2d6-sub | 0.867 |
CYP3a4-inh | 0.802 |
CYP3a4-sub | 0.634 |
CL | 6.986 |
T12 | 0.076 |
hERG | 0.024 |
Ames | 0.002 |
ROA | 0.013 |
SkinSen | 0.297 |
Carcinogencity | 0.008 |
EI | 0.393 |
Respiratory | 0.538 |
NR-Aromatase | 0.018 |
Antiviral | No |
Prediction | 0.678113 |