Chemoinformaics analysis of geranylgeranyl diphosphate
Molecular Weight | 450.449 | nRot | 14 |
Heavy Atom Molecular Weight | 414.161 | nRig | 8 |
Exact Molecular Weight | 450.194 | nRing | 0 |
Solubility: LogS | -3.046 | nHRing | 0 |
Solubility: LogP | 2.224 | No. of Aliphatic Rings | 0 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 70.2785 |
nHD | 3 | BPOL | 57.0035 |
QED | 0.232 |
Synth | 4.428 |
Natural Product Likeliness | 1.002 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.895 |
Pgp-sub | 0.007 |
HIA | 0.867 |
CACO-2 | -5.361 |
MDCK | 0.0000368 |
BBB | 0.755 |
PPB | 0.967533 |
VDSS | 0.446 |
FU | 0.0144698 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.084 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.135 |
CYP2c9-sub | 0.987 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.139 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.029 |
CL | 1.477 |
T12 | 0.802 |
hERG | 0.002 |
Ames | 0.002 |
ROA | 0.001 |
SkinSen | 0.98 |
Carcinogencity | 0.445 |
EI | 0.907 |
Respiratory | 0.81 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.77678 |