Chemoinformaics analysis of Ravifoline
Molecular Weight | 838.045 | nRot | 6 |
Heavy Atom Molecular Weight | 766.477 | nRig | 48 |
Exact Molecular Weight | 837.487 | nRing | 9 |
Solubility: LogS | -4.019 | nHRing | 5 |
Solubility: LogP | 3.309 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 130 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 59 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 71 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 44 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 15 | APOL | 133.15 |
nHD | 8 | BPOL | 83.9497 |
QED | 0.178 |
Synth | 6.718 |
Natural Product Likeliness | 2.336 |
NR-PPAR-gamma | 0.013 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.126 |
Pgp-sub | 0.992 |
HIA | 0.96 |
CACO-2 | -5.774 |
MDCK | 0.0000707 |
BBB | 0.011 |
PPB | 0.7436 |
VDSS | 0.189 |
FU | 0.149678 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.938 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.684 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.005 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.12 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.03 |
CL | 0.886 |
T12 | 0.612 |
hERG | 0.974 |
Ames | 0.224 |
ROA | 0.428 |
SkinSen | 0.934 |
Carcinogencity | 0.346 |
EI | 0.007 |
Respiratory | 0.986 |
NR-Aromatase | 0.132 |
Antiviral | Yes |
Prediction | 0.855766 |