Chemoinformaics analysis of 14-methyl-
Molecular Weight | 1215.56 | nRot | 28 |
Heavy Atom Molecular Weight | 1118.79 | nRig | 48 |
Exact Molecular Weight | 1214.68 | nRing | 10 |
Solubility: LogS | -6.312 | nHRing | 0 |
Solubility: LogP | 13.533 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 10 |
Atoms Count | 180 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 84 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 6 |
No. of Hydrogen atom | 96 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 68 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 190.052 |
nHD | 2 | BPOL | 113.732 |
QED | 0.046 |
Synth | 7.735 |
Natural Product Likeliness | 0.611 |
NR-PPAR-gamma | 0.951 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.826 |
Pgp-sub | 0.005 |
HIA | 0.014 |
CACO-2 | -5.409 |
MDCK | 0.00000353 |
BBB | 0 |
PPB | 1.08749 |
VDSS | 1.469 |
FU | 0.000108667 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.56 |
CYP2c19-inh | 0.089 |
CYP2c19-sub | 0.847 |
CYP2c9-inh | 0.054 |
CYP2c9-sub | 0.895 |
CYP2d6-inh | 0.174 |
CYP2d6-sub | 0.045 |
CYP3a4-inh | 0.917 |
CYP3a4-sub | 0.874 |
CL | 4.907 |
T12 | 0 |
hERG | 0.109 |
Ames | 0.016 |
ROA | 0.008 |
SkinSen | 0.207 |
Carcinogencity | 0.283 |
EI | 0.008 |
Respiratory | 0.932 |
NR-Aromatase | 0.029 |
Antiviral | Yes |
Prediction | 0.839511 |