Chemoinformaics analysis of Arbutin
Molecular Weight | 272.253 | nRot | 3 |
Heavy Atom Molecular Weight | 256.125 | nRig | 12 |
Exact Molecular Weight | 272.09 | nRing | 2 |
Solubility: LogS | -1.18 | nHRing | 1 |
Solubility: LogP | -1.471 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 36.3227 |
nHD | 5 | BPOL | 19.5233 |
QED | 0.457 |
Synth | 3.331 |
Natural Product Likeliness | 1.997 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.032 |
HIA | 0.723 |
CACO-2 | -5.653 |
MDCK | 0.000273308 |
BBB | 0.691 |
PPB | 0.291885 |
VDSS | 0.624 |
FU | 0.625898 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.047 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.274 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.228 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.369 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.033 |
CL | 2.454 |
T12 | 0.647 |
hERG | 0.027 |
Ames | 0.387 |
ROA | 0.531 |
SkinSen | 0.054 |
Carcinogencity | 0.818 |
EI | 0.025 |
Respiratory | 0.031 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.752565 |