Chemoinformaics analysis of ALBIFLORIN-3
Molecular Weight | 290.315 | nRot | 5 |
Heavy Atom Molecular Weight | 272.171 | nRig | 13 |
Exact Molecular Weight | 290.115 | nRing | 2 |
Solubility: LogS | -2.697 | nHRing | 1 |
Solubility: LogP | 1.692 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 42.7323 |
nHD | 1 | BPOL | 24.1337 |
QED | 0.676 |
Synth | 3.601 |
Natural Product Likeliness | 1.69 |
NR-PPAR-gamma | 0.037 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.029 |
HIA | 0.025 |
CACO-2 | -4.786 |
MDCK | 0.0000181 |
BBB | 0.514 |
PPB | 0.781704 |
VDSS | 1.156 |
FU | 0.233829 |
CYP1A2-inh | 0.289 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.781 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.585 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.746 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.34 |
CL | 10.713 |
T12 | 0.426 |
hERG | 0.02 |
Ames | 0.396 |
ROA | 0.126 |
SkinSen | 0.082 |
Carcinogencity | 0.84 |
EI | 0.023 |
Respiratory | 0.467 |
NR-Aromatase | 0.811 |
Antiviral | Yes |
Prediction | 0.77812 |