Chemoinformaics analysis of Ohchinolide-B
Molecular Weight | 624.727 | nRot | 5 |
Heavy Atom Molecular Weight | 580.375 | nRig | 34 |
Exact Molecular Weight | 624.293 | nRing | 6 |
Solubility: LogS | -4.878 | nHRing | 3 |
Solubility: LogP | 3.47 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 10 | No. of Arom Bond | 5 |
nHA | 10 | APOL | 95.8089 |
nHD | 0 | BPOL | 58.0291 |
QED | 0.186 |
Synth | 5.677 |
Natural Product Likeliness | 3.196 |
NR-PPAR-gamma | 0.89 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.995 |
HIA | 0.06 |
CACO-2 | -5.055 |
MDCK | 0.0000877 |
BBB | 0.809 |
PPB | 0.942016 |
VDSS | 2.806 |
FU | 0.0624115 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0.073 |
CYP2c19-sub | 0.434 |
CYP2c9-inh | 0.431 |
CYP2c9-sub | 0.059 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.103 |
CYP3a4-inh | 0.664 |
CYP3a4-sub | 0.77 |
CL | 10.848 |
T12 | 0.021 |
hERG | 0.022 |
Ames | 0.015 |
ROA | 0.93 |
SkinSen | 0.02 |
Carcinogencity | 0.024 |
EI | 0.013 |
Respiratory | 0.949 |
NR-Aromatase | 0.403 |
Antiviral | Yes |
Prediction | 0.867008 |