Chemoinformaics analysis of AMBRETTOLIC-ACID
Molecular Weight | 270.413 | nRot | 14 |
Heavy Atom Molecular Weight | 240.173 | nRig | 2 |
Exact Molecular Weight | 270.219 | nRing | 0 |
Solubility: LogS | -3.467 | nHRing | 0 |
Solubility: LogP | 4.669 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 49.1298 |
nHD | 2 | BPOL | 30.9642 |
QED | 0.365 |
Synth | 2.127 |
Natural Product Likeliness | 1.065 |
NR-PPAR-gamma | 0.971 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.016 |
CACO-2 | -5.166 |
MDCK | 0.0000394 |
BBB | 0.874 |
PPB | 0.967762 |
VDSS | 0.476 |
FU | 0.0194334 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.164 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.146 |
CYP2c9-sub | 0.981 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.077 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.019 |
CL | 3.838 |
T12 | 0.797 |
hERG | 0.024 |
Ames | 0.004 |
ROA | 0.011 |
SkinSen | 0.944 |
Carcinogencity | 0.128 |
EI | 0.979 |
Respiratory | 0.195 |
NR-Aromatase | 0.276 |
Antiviral | Yes |
Prediction | 0.685206 |