Chemoinformaics analysis of Gibberellin A13
Molecular Weight | 378.421 | nRot | 3 |
Heavy Atom Molecular Weight | 352.213 | nRig | 16 |
Exact Molecular Weight | 378.168 | nRing | 4 |
Solubility: LogS | -3.352 | nHRing | 0 |
Solubility: LogP | 2.104 | No. of Aliphatic Rings | 4 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 56.3506 |
nHD | 4 | BPOL | 28.6874 |
QED | 0.764 |
Synth | 3.68 |
Natural Product Likeliness | 1.924 |
NR-PPAR-gamma | 0.595 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.022 |
Pgp-sub | 0.048 |
HIA | 0.005 |
CACO-2 | -4.664 |
MDCK | 0.0000169 |
BBB | 0.716 |
PPB | 0.846801 |
VDSS | 1.76 |
FU | 0.302766 |
CYP1A2-inh | 0.122 |
CYP1A2-sub | 0.841 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.844 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.619 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.529 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.254 |
CL | 2.797 |
T12 | 0.493 |
hERG | 0.017 |
Ames | 0.765 |
ROA | 0.169 |
SkinSen | 0.369 |
Carcinogencity | 0.136 |
EI | 0.029 |
Respiratory | 0.616 |
NR-Aromatase | 0.859 |
Antiviral | Yes |
Prediction | 0.576294 |