Chemoinformaics analysis of ALBANOL-A
Molecular Weight | 562.574 | nRot | 2 |
Heavy Atom Molecular Weight | 536.366 | nRig | 41 |
Exact Molecular Weight | 562.163 | nRing | 8 |
Solubility: LogS | -2.515 | nHRing | 3 |
Solubility: LogP | 6.325 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 27 |
No. of Oxygen atom | 8 | No. of Arom Bond | 28 |
nHA | 8 | APOL | 80.5326 |
nHD | 5 | BPOL | 31.2914 |
QED | 0.144 |
Synth | 4.542 |
Natural Product Likeliness | 1.82 |
NR-PPAR-gamma | 0.604 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.085 |
Pgp-sub | 0.003 |
HIA | 0.505 |
CACO-2 | -5.22 |
MDCK | 0.00000908 |
BBB | 0 |
PPB | 0.988422 |
VDSS | 0.837 |
FU | 0.010749 |
CYP1A2-inh | 0.338 |
CYP1A2-sub | 0.425 |
CYP2c19-inh | 0.953 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.892 |
CYP2c9-sub | 0.978 |
CYP2d6-inh | 0.797 |
CYP2d6-sub | 0.685 |
CYP3a4-inh | 0.768 |
CYP3a4-sub | 0.411 |
CL | 6.685 |
T12 | 0.183 |
hERG | 0.077 |
Ames | 0.555 |
ROA | 0.919 |
SkinSen | 0.896 |
Carcinogencity | 0.803 |
EI | 0.852 |
Respiratory | 0.453 |
NR-Aromatase | 0.977 |
Antiviral | Yes |
Prediction | 0.851655 |