Chemoinformaics analysis of uvaretin
Molecular Weight | 378.424 | nRot | 7 |
Heavy Atom Molecular Weight | 356.248 | nRig | 19 |
Exact Molecular Weight | 378.147 | nRing | 3 |
Solubility: LogS | -4.321 | nHRing | 0 |
Solubility: LogP | 4.321 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 5 | No. of Arom Bond | 18 |
nHA | 5 | APOL | 57.0894 |
nHD | 3 | BPOL | 24.6746 |
QED | 0.536 |
Synth | 2.305 |
Natural Product Likeliness | 0.899 |
NR-PPAR-gamma | 0.976 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.309 |
Pgp-sub | 0.001 |
HIA | 0.1 |
CACO-2 | -5.104 |
MDCK | 0.00002 |
BBB | 0.051 |
PPB | 0.991352 |
VDSS | 0.511 |
FU | 0.00980398 |
CYP1A2-inh | 0.823 |
CYP1A2-sub | 0.821 |
CYP2c19-inh | 0.942 |
CYP2c19-sub | 0.078 |
CYP2c9-inh | 0.885 |
CYP2c9-sub | 0.919 |
CYP2d6-inh | 0.858 |
CYP2d6-sub | 0.839 |
CYP3a4-inh | 0.557 |
CYP3a4-sub | 0.346 |
CL | 11.668 |
T12 | 0.843 |
hERG | 0.037 |
Ames | 0.45 |
ROA | 0.219 |
SkinSen | 0.926 |
Carcinogencity | 0.135 |
EI | 0.891 |
Respiratory | 0.062 |
NR-Aromatase | 0.553 |
Antiviral | Yes |
Prediction | 0.707792 |