Chemoinformaics analysis of ROFFICERONE
Molecular Weight | 440.712 | nRot | 0 |
Heavy Atom Molecular Weight | 392.328 | nRig | 27 |
Exact Molecular Weight | 440.365 | nRing | 5 |
Solubility: LogS | -5.706 | nHRing | 0 |
Solubility: LogP | 6.39 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 83.7101 |
nHD | 1 | BPOL | 49.0219 |
QED | 0.4 |
Synth | 4.877 |
Natural Product Likeliness | 3.213 |
NR-PPAR-gamma | 0.043 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.384 |
Pgp-sub | 0 |
HIA | 0.069 |
CACO-2 | -5.025 |
MDCK | 0.00000769 |
BBB | 0.87 |
PPB | 0.983182 |
VDSS | 1.142 |
FU | 0.031495 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.662 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.975 |
CYP2c9-inh | 0.12 |
CYP2c9-sub | 0.326 |
CYP2d6-inh | 0.062 |
CYP2d6-sub | 0.537 |
CYP3a4-inh | 0.264 |
CYP3a4-sub | 0.838 |
CL | 18.648 |
T12 | 0.038 |
hERG | 0.002 |
Ames | 0.021 |
ROA | 0.36 |
SkinSen | 0.01 |
Carcinogencity | 0.069 |
EI | 0.152 |
Respiratory | 0.979 |
NR-Aromatase | 0.892 |
Antiviral | No |
Prediction | 0.739349 |