Chemoinformaics analysis of 4alpha-methyl-5alpha-cholest-8-en-3beta-ol
Molecular Weight | 400.691 | nRot | 5 |
Heavy Atom Molecular Weight | 352.307 | nRig | 20 |
Exact Molecular Weight | 400.371 | nRing | 4 |
Solubility: LogS | -6.945 | nHRing | 0 |
Solubility: LogP | 7.312 | 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 | 2 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | 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 | 79.5681 |
nHD | 1 | BPOL | 48.1539 |
QED | 0.467 |
Synth | 4.478 |
Natural Product Likeliness | 2.96 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.881 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.81 |
MDCK | 0.00000841 |
BBB | 0.657 |
PPB | 0.965602 |
VDSS | 2.778 |
FU | 0.0121714 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.432 |
CYP2c19-inh | 0.072 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.805 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.634 |
CYP3a4-inh | 0.168 |
CYP3a4-sub | 0.562 |
CL | 14.677 |
T12 | 0.013 |
hERG | 0.026 |
Ames | 0.049 |
ROA | 0.106 |
SkinSen | 0.135 |
Carcinogencity | 0.021 |
EI | 0.01 |
Respiratory | 0.691 |
NR-Aromatase | 0.031 |
Antiviral | No |
Prediction | 0.689794 |