Chemoinformaics analysis of Cabruvin
Molecular Weight | 312.321 | nRot | 4 |
Heavy Atom Molecular Weight | 296.193 | nRig | 18 |
Exact Molecular Weight | 312.1 | nRing | 3 |
Solubility: LogS | -4.524 | nHRing | 1 |
Solubility: LogP | 3.227 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 44.7387 |
nHD | 0 | BPOL | 23.8633 |
QED | 0.738 |
Synth | 1.959 |
Natural Product Likeliness | 0.325 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.909 |
Pgp-sub | 0.363 |
HIA | 0.004 |
CACO-2 | -4.689 |
MDCK | 0.0000553 |
BBB | 0.173 |
PPB | 0.861717 |
VDSS | 0.566 |
FU | 0.0814233 |
CYP1A2-inh | 0.86 |
CYP1A2-sub | 0.961 |
CYP2c19-inh | 0.781 |
CYP2c19-sub | 0.314 |
CYP2c9-inh | 0.652 |
CYP2c9-sub | 0.918 |
CYP2d6-inh | 0.626 |
CYP2d6-sub | 0.945 |
CYP3a4-inh | 0.83 |
CYP3a4-sub | 0.548 |
CL | 5.849 |
T12 | 0.469 |
hERG | 0.171 |
Ames | 0.266 |
ROA | 0.241 |
SkinSen | 0.664 |
Carcinogencity | 0.201 |
EI | 0.443 |
Respiratory | 0.394 |
NR-Aromatase | 0.634 |
Antiviral | Yes |
Prediction | 0.859025 |