Chemoinformaics analysis of R1-BARRIGENOL
Molecular Weight | 506.724 | nRot | 1 |
Heavy Atom Molecular Weight | 456.324 | nRig | 26 |
Exact Molecular Weight | 506.361 | nRing | 5 |
Solubility: LogS | -4.132 | nHRing | 0 |
Solubility: LogP | 3.627 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | 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 | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 88.2516 |
nHD | 6 | BPOL | 50.1604 |
QED | 0.304 |
Synth | 5.256 |
Natural Product Likeliness | 3.157 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.019 |
Pgp-sub | 0.035 |
HIA | 0.015 |
CACO-2 | -5.104 |
MDCK | 0.00000773 |
BBB | 0.081 |
PPB | 0.879366 |
VDSS | 0.718 |
FU | 0.10887 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.081 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.655 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.262 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.141 |
CL | 2.863 |
T12 | 0.363 |
hERG | 0.054 |
Ames | 0.01 |
ROA | 0.946 |
SkinSen | 0.141 |
Carcinogencity | 0.035 |
EI | 0.012 |
Respiratory | 0.983 |
NR-Aromatase | 0.666 |
Antiviral | Yes |
Prediction | 0.57697 |