Chemoinformaics analysis of ROCOGENIN
Molecular Weight | 418.618 | nRot | 0 |
Heavy Atom Molecular Weight | 376.282 | nRig | 30 |
Exact Molecular Weight | 418.308 | nRing | 6 |
Solubility: LogS | -4.798 | nHRing | 2 |
Solubility: LogP | 3.863 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 74.6333 |
nHD | 2 | BPOL | 45.6067 |
QED | 0.607 |
Synth | 5.344 |
Natural Product Likeliness | 3.008 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.145 |
Pgp-sub | 0.015 |
HIA | 0.008 |
CACO-2 | -4.801 |
MDCK | 0.000115079 |
BBB | 0.734 |
PPB | 0.889922 |
VDSS | 1.613 |
FU | 0.0405989 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.638 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.887 |
CYP2c9-inh | 0.088 |
CYP2c9-sub | 0.112 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.677 |
CYP3a4-inh | 0.131 |
CYP3a4-sub | 0.328 |
CL | 22.837 |
T12 | 0.054 |
hERG | 0.076 |
Ames | 0.025 |
ROA | 0.493 |
SkinSen | 0.875 |
Carcinogencity | 0.021 |
EI | 0.008 |
Respiratory | 0.827 |
NR-Aromatase | 0.074 |
Antiviral | Yes |
Prediction | 0.702012 |