Chemoinformaics analysis of PRIMULIC-ACID
Molecular Weight | 1105.28 | nRot | 12 |
Heavy Atom Molecular Weight | 1016.57 | nRig | 51 |
Exact Molecular Weight | 1104.57 | nRing | 9 |
Solubility: LogS | -2.256 | nHRing | 4 |
Solubility: LogP | -0.048 | No. of Aliphatic Rings | 9 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 165 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 77 | No. of Aromatic Carbocycles | 0 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 88 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 54 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 23 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 167.304 |
nHD | 14 | BPOL | 103.038 |
QED | 0.078 |
Synth | 6.908 |
Natural Product Likeliness | 2.34 |
NR-PPAR-gamma | 0.915 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.637 |
Pgp-sub | 0.016 |
HIA | 0.999 |
CACO-2 | -6.29 |
MDCK | 0.000271038 |
BBB | 0.112 |
PPB | 0.660244 |
VDSS | -0.195 |
FU | 0.163583 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.023 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.055 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.076 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.001 |
CL | 0.244 |
T12 | 0.028 |
hERG | 0.002 |
Ames | 0.066 |
ROA | 0.352 |
SkinSen | 0 |
Carcinogencity | 0.012 |
EI | 0.001 |
Respiratory | 0.089 |
NR-Aromatase | 0.811 |
Antiviral | Yes |
Prediction | 0.852187 |