Chemoinformaics analysis of GIBBERELLIN A63
Molecular Weight | 348.395 | nRot | 1 |
Heavy Atom Molecular Weight | 324.203 | nRig | 24 |
Exact Molecular Weight | 348.157 | nRing | 5 |
Solubility: LogS | -3.612 | nHRing | 1 |
Solubility: LogP | 0.682 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 52.545 |
nHD | 3 | BPOL | 27.549 |
QED | 0.484 |
Synth | 6.534 |
Natural Product Likeliness | 3.561 |
NR-PPAR-gamma | 0.795 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.247 |
HIA | 0.773 |
CACO-2 | -5.843 |
MDCK | 0.000430369 |
BBB | 0.579 |
PPB | 0.460805 |
VDSS | 0.583 |
FU | 0.52515 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.324 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.412 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.265 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.032 |
CL | 4.13 |
T12 | 0.083 |
hERG | 0.017 |
Ames | 0.011 |
ROA | 0.792 |
SkinSen | 0.019 |
Carcinogencity | 0.615 |
EI | 0.018 |
Respiratory | 0.966 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.573137 |