Chemoinformaics analysis of GRANDISIN
Molecular Weight | 432.513 | nRot | 8 |
Heavy Atom Molecular Weight | 400.257 | nRig | 17 |
Exact Molecular Weight | 432.215 | nRing | 3 |
Solubility: LogS | -4.963 | nHRing | 1 |
Solubility: LogP | 3.42 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 67.0314 |
nHD | 0 | BPOL | 44.2546 |
QED | 0.592 |
Synth | 3.311 |
Natural Product Likeliness | 0.692 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.006 |
HIA | 0.005 |
CACO-2 | -4.81 |
MDCK | 0.0000291 |
BBB | 0.08 |
PPB | 0.780275 |
VDSS | 0.834 |
FU | 0.119248 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.98 |
CYP2c19-inh | 0.374 |
CYP2c19-sub | 0.958 |
CYP2c9-inh | 0.451 |
CYP2c9-sub | 0.805 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.892 |
CYP3a4-sub | 0.926 |
CL | 7.397 |
T12 | 0.246 |
hERG | 0.093 |
Ames | 0.088 |
ROA | 0.301 |
SkinSen | 0.367 |
Carcinogencity | 0.028 |
EI | 0.019 |
Respiratory | 0.066 |
NR-Aromatase | 0.618 |
Antiviral | Yes |
Prediction | 0.753617 |