Chemoinformaics analysis of GRANDIFLORIC-ACID
Molecular Weight | 372.505 | nRot | 9 |
Heavy Atom Molecular Weight | 340.249 | nRig | 10 |
Exact Molecular Weight | 372.23 | nRing | 1 |
Solubility: LogS | -2.785 | nHRing | 0 |
Solubility: LogP | 7.695 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | 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 | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 62.9554 |
nHD | 3 | BPOL | 32.9706 |
QED | 0.46 |
Synth | 2.96 |
Natural Product Likeliness | 1.865 |
NR-PPAR-gamma | 0.918 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.108 |
Pgp-sub | 0.004 |
HIA | 0.007 |
CACO-2 | -5.048 |
MDCK | 0.0000067 |
BBB | 0.027 |
PPB | 0.930652 |
VDSS | 3.248 |
FU | 0.0582723 |
CYP1A2-inh | 0.26 |
CYP1A2-sub | 0.184 |
CYP2c19-inh | 0.095 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.76 |
CYP2c9-sub | 0.545 |
CYP2d6-inh | 0.76 |
CYP2d6-sub | 0.136 |
CYP3a4-inh | 0.088 |
CYP3a4-sub | 0.049 |
CL | 5.299 |
T12 | 0.355 |
hERG | 0.024 |
Ames | 0.002 |
ROA | 0.29 |
SkinSen | 0.324 |
Carcinogencity | 0.49 |
EI | 0.042 |
Respiratory | 0.679 |
NR-Aromatase | 0.025 |
Antiviral | Yes |
Prediction | 0.790615 |