Chemoinformaics analysis of 12-methyl-
Molecular Weight | 720.962 | nRot | 17 |
Heavy Atom Molecular Weight | 672.578 | nRig | 25 |
Exact Molecular Weight | 720.313 | nRing | 4 |
Solubility: LogS | -4.677 | nHRing | 2 |
Solubility: LogP | 4.5 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 6 | No. of Arom Atom | 22 |
No. of Oxygen atom | 5 | No. of Arom Bond | 22 |
nHA | 9 | APOL | 110.206 |
nHD | 4 | BPOL | 63.1139 |
QED | 0.106 |
Synth | 4.19 |
Natural Product Likeliness | -0.618 |
NR-PPAR-gamma | 0.944 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.991 |
Pgp-sub | 0.684 |
HIA | 0.961 |
CACO-2 | -5.228 |
MDCK | 0.000103811 |
BBB | 0.019 |
PPB | 0.973713 |
VDSS | 0.985 |
FU | 0.00740041 |
CYP1A2-inh | 0.274 |
CYP1A2-sub | 0.589 |
CYP2c19-inh | 0.958 |
CYP2c19-sub | 0.318 |
CYP2c9-inh | 0.975 |
CYP2c9-sub | 0.179 |
CYP2d6-inh | 0.969 |
CYP2d6-sub | 0.734 |
CYP3a4-inh | 0.985 |
CYP3a4-sub | 0.917 |
CL | 6.417 |
T12 | 0.368 |
hERG | 0.708 |
Ames | 0.023 |
ROA | 0.245 |
SkinSen | 0.031 |
Carcinogencity | 0.021 |
EI | 0.003 |
Respiratory | 0.239 |
NR-Aromatase | 0.276 |
Antiviral | Yes |
Prediction | 0.992285 |