Chemoinformaics analysis of ROLLINONE
Molecular Weight | 622.928 | nRot | 25 |
Heavy Atom Molecular Weight | 556.4 | nRig | 17 |
Exact Molecular Weight | 622.481 | nRing | 3 |
Solubility: LogS | -3.988 | nHRing | 3 |
Solubility: LogP | 8.621 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 110 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 37 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 111.412 |
nHD | 2 | BPOL | 73.1557 |
QED | 0.078 |
Synth | 4.77 |
Natural Product Likeliness | 1.574 |
NR-PPAR-gamma | 0.934 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.004 |
HIA | 0.019 |
CACO-2 | -5.088 |
MDCK | 0.00000497 |
BBB | 0.005 |
PPB | 0.976196 |
VDSS | 1.36 |
FU | 0.0108596 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.256 |
CYP2c19-inh | 0.068 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.974 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.054 |
CYP3a4-inh | 0.196 |
CYP3a4-sub | 0.052 |
CL | 6.176 |
T12 | 0.035 |
hERG | 0.193 |
Ames | 0.128 |
ROA | 0.982 |
SkinSen | 0.955 |
Carcinogencity | 0.039 |
EI | 0.013 |
Respiratory | 0.925 |
NR-Aromatase | 0.764 |
Antiviral | No |
Prediction | 0.691718 |