Chemoinformaics analysis of (24r)-4,14,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3-beta-ol
Molecular Weight | 428.745 | nRot | 5 |
Heavy Atom Molecular Weight | 376.329 | nRig | 20 |
Exact Molecular Weight | 428.402 | nRing | 4 |
Solubility: LogS | -6.962 | nHRing | 0 |
Solubility: LogP | 7.574 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | 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 | 2 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 85.5752 |
nHD | 1 | BPOL | 52.1668 |
QED | 0.436 |
Synth | 4.735 |
Natural Product Likeliness | 3.075 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.917 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.806 |
MDCK | 0.00000884 |
BBB | 0.069 |
PPB | 0.925463 |
VDSS | 2.049 |
FU | 0.0140214 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.587 |
CYP2c19-inh | 0.067 |
CYP2c19-sub | 0.981 |
CYP2c9-inh | 0.118 |
CYP2c9-sub | 0.263 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.447 |
CYP3a4-inh | 0.513 |
CYP3a4-sub | 0.923 |
CL | 7.96 |
T12 | 0.02 |
hERG | 0.488 |
Ames | 0.018 |
ROA | 0.033 |
SkinSen | 0.906 |
Carcinogencity | 0.037 |
EI | 0.112 |
Respiratory | 0.471 |
NR-Aromatase | 0.166 |
Antiviral | No |
Prediction | 0.735315 |