Chemoinformaics analysis of Officinoic acid A
Molecular Weight | 340.504 | nRot | 14 |
Heavy Atom Molecular Weight | 304.216 | nRig | 3 |
Exact Molecular Weight | 340.261 | nRing | 0 |
Solubility: LogS | -4.724 | nHRing | 0 |
Solubility: LogP | 6.096 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 60.6125 |
nHD | 1 | BPOL | 39.5875 |
QED | 0.262 |
Synth | 3.346 |
Natural Product Likeliness | 1.491 |
NR-PPAR-gamma | 0.942 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.087 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.81 |
MDCK | 0.0000274 |
BBB | 0.118 |
PPB | 0.984863 |
VDSS | 0.388 |
FU | 0.0148268 |
CYP1A2-inh | 0.089 |
CYP1A2-sub | 0.147 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.389 |
CYP2c9-inh | 0.517 |
CYP2c9-sub | 0.979 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.062 |
CL | 8.086 |
T12 | 0.745 |
hERG | 0.007 |
Ames | 0.004 |
ROA | 0.01 |
SkinSen | 0.962 |
Carcinogencity | 0.436 |
EI | 0.967 |
Respiratory | 0.541 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.635167 |