Chemoinformaics analysis of DIHYDROYASHABUSHIKETOL
Molecular Weight | 282.383 | nRot | 8 |
Heavy Atom Molecular Weight | 260.207 | nRig | 13 |
Exact Molecular Weight | 282.162 | nRing | 2 |
Solubility: LogS | -3.785 | nHRing | 0 |
Solubility: LogP | 2.988 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | 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 | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 48.0034 |
nHD | 1 | BPOL | 22.9386 |
QED | 0.803 |
Synth | 2.225 |
Natural Product Likeliness | 0.946 |
NR-PPAR-gamma | 0.957 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.917 |
Pgp-sub | 0.997 |
HIA | 0.042 |
CACO-2 | -4.704 |
MDCK | 0.0000193 |
BBB | 0.768 |
PPB | 0.952248 |
VDSS | 0.875 |
FU | 0.0109011 |
CYP1A2-inh | 0.664 |
CYP1A2-sub | 0.548 |
CYP2c19-inh | 0.91 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.705 |
CYP2c9-sub | 0.262 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.285 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.582 |
CL | 12.313 |
T12 | 0.849 |
hERG | 0.15 |
Ames | 0.083 |
ROA | 0.014 |
SkinSen | 0.59 |
Carcinogencity | 0.151 |
EI | 0.833 |
Respiratory | 0.072 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.54783 |