Chemoinformaics analysis of 12-a-Hydroxyamoorastatin
Molecular Weight | 532.586 | nRot | 2 |
Heavy Atom Molecular Weight | 496.298 | nRig | 33 |
Exact Molecular Weight | 532.231 | nRing | 7 |
Solubility: LogS | -3.11 | nHRing | 3 |
Solubility: LogP | 0.782 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 10 | No. of Arom Bond | 5 |
nHA | 10 | APOL | 78.7845 |
nHD | 4 | BPOL | 44.7955 |
QED | 0.318 |
Synth | 7.043 |
Natural Product Likeliness | 3.627 |
NR-PPAR-gamma | 0.932 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.995 |
HIA | 0.56 |
CACO-2 | -5.333 |
MDCK | 0.0000734 |
BBB | 0.709 |
PPB | 0.374983 |
VDSS | 1.06 |
FU | 0.536976 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.06 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.298 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.039 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.154 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.247 |
CL | 3.964 |
T12 | 0.066 |
hERG | 0.116 |
Ames | 0.048 |
ROA | 0.979 |
SkinSen | 0.061 |
Carcinogencity | 0.091 |
EI | 0.019 |
Respiratory | 0.985 |
NR-Aromatase | 0.356 |
Antiviral | Yes |
Prediction | 0.826629 |