Chemoinformaics analysis of gibberellin A98
Molecular Weight | 362.422 | nRot | 1 |
Heavy Atom Molecular Weight | 336.214 | nRig | 25 |
Exact Molecular Weight | 362.173 | nRing | 5 |
Solubility: LogS | -3.239 | nHRing | 1 |
Solubility: LogP | 1.09 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | 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 | 55.5486 |
nHD | 3 | BPOL | 29.5554 |
QED | 0.482 |
Synth | 6.669 |
Natural Product Likeliness | 3.247 |
NR-PPAR-gamma | 0.789 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.039 |
HIA | 0.194 |
CACO-2 | -5.893 |
MDCK | 0.0000137 |
BBB | 0.155 |
PPB | 0.390401 |
VDSS | 0.292 |
FU | 0.555022 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.867 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.702 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.125 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.194 |
CYP3a4-sub | 0.033 |
CL | 2.66 |
T12 | 0.215 |
hERG | 0.002 |
Ames | 0.047 |
ROA | 0.847 |
SkinSen | 0.005 |
Carcinogencity | 0.184 |
EI | 0.057 |
Respiratory | 0.44 |
NR-Aromatase | 0.637 |
Antiviral | Yes |
Prediction | 0.552377 |