Chemoinformaics analysis of ROCAGLAOL
Molecular Weight | 434.488 | nRot | 5 |
Heavy Atom Molecular Weight | 408.28 | nRig | 26 |
Exact Molecular Weight | 434.173 | nRing | 5 |
Solubility: LogS | -5.371 | nHRing | 1 |
Solubility: LogP | 3.909 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 3 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 6 | No. of Arom Bond | 18 |
nHA | 6 | APOL | 65.5686 |
nHD | 2 | BPOL | 33.0274 |
QED | 0.637 |
Synth | 3.688 |
Natural Product Likeliness | 1.509 |
NR-PPAR-gamma | 0.46 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.981 |
Pgp-sub | 0.003 |
HIA | 0.011 |
CACO-2 | -5.067 |
MDCK | 0.0000411 |
BBB | 0.659 |
PPB | 0.966485 |
VDSS | 0.704 |
FU | 0.0440754 |
CYP1A2-inh | 0.066 |
CYP1A2-sub | 0.779 |
CYP2c19-inh | 0.63 |
CYP2c19-sub | 0.873 |
CYP2c9-inh | 0.659 |
CYP2c9-sub | 0.832 |
CYP2d6-inh | 0.145 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.933 |
CYP3a4-sub | 0.907 |
CL | 10.021 |
T12 | 0.055 |
hERG | 0.524 |
Ames | 0.326 |
ROA | 0.669 |
SkinSen | 0.191 |
Carcinogencity | 0.139 |
EI | 0.015 |
Respiratory | 0.75 |
NR-Aromatase | 0.925 |
Antiviral | Yes |
Prediction | 0.929709 |