Chemoinformaics analysis of ALBANOL-B
Molecular Weight | 558.542 | nRot | 2 |
Heavy Atom Molecular Weight | 536.366 | nRig | 41 |
Exact Molecular Weight | 558.131 | nRing | 8 |
Solubility: LogS | -3.965 | nHRing | 3 |
Solubility: LogP | 6.464 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 5 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 33 |
No. of Oxygen atom | 8 | No. of Arom Bond | 34 |
nHA | 8 | APOL | 77.8654 |
nHD | 5 | BPOL | 27.2786 |
QED | 0.15 |
Synth | 3.746 |
Natural Product Likeliness | 1.231 |
NR-PPAR-gamma | 0.839 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.131 |
Pgp-sub | 0.004 |
HIA | 0.069 |
CACO-2 | -5.268 |
MDCK | 0.0000101 |
BBB | 0.003 |
PPB | 0.993183 |
VDSS | 0.535 |
FU | 0.00722184 |
CYP1A2-inh | 0.708 |
CYP1A2-sub | 0.139 |
CYP2c19-inh | 0.958 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.648 |
CYP2c9-sub | 0.935 |
CYP2d6-inh | 0.657 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.626 |
CYP3a4-sub | 0.165 |
CL | 3.695 |
T12 | 0.577 |
hERG | 0.111 |
Ames | 0.805 |
ROA | 0.43 |
SkinSen | 0.926 |
Carcinogencity | 0.924 |
EI | 0.899 |
Respiratory | 0.26 |
NR-Aromatase | 0.978 |
Antiviral | Yes |
Prediction | 0.775081 |