Chemoinformaics analysis of Ramonanin C, (rel)-
Molecular Weight | 680.75 | nRot | 8 |
Heavy Atom Molecular Weight | 640.43 | nRig | 40 |
Exact Molecular Weight | 680.262 | nRing | 7 |
Solubility: LogS | -4.118 | nHRing | 2 |
Solubility: LogP | 4.706 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 40 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 10 | No. of Arom Bond | 24 |
nHA | 10 | APOL | 101.492 |
nHD | 4 | BPOL | 50.5443 |
QED | 0.136 |
Synth | 5.181 |
Natural Product Likeliness | 1.053 |
NR-PPAR-gamma | 0.976 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.922 |
Pgp-sub | 0.041 |
HIA | 0.073 |
CACO-2 | -5.842 |
MDCK | 0.00000549 |
BBB | 0.002 |
PPB | 0.966878 |
VDSS | 0.441 |
FU | 0.0341686 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.841 |
CYP2c19-inh | 0.543 |
CYP2c19-sub | 0.491 |
CYP2c9-inh | 0.645 |
CYP2c9-sub | 0.915 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.937 |
CYP3a4-inh | 0.528 |
CYP3a4-sub | 0.905 |
CL | 7.755 |
T12 | 0.079 |
hERG | 0.037 |
Ames | 0.065 |
ROA | 0.883 |
SkinSen | 0.645 |
Carcinogencity | 0.02 |
EI | 0.866 |
Respiratory | 0.853 |
NR-Aromatase | 0.852 |
Antiviral | Yes |
Prediction | 0.944153 |