Chemoinformaics analysis of Acetyllithosenine
Molecular Weight | 457.52 | nRot | 9 |
Heavy Atom Molecular Weight | 422.24 | nRig | 12 |
Exact Molecular Weight | 457.231 | nRing | 2 |
Solubility: LogS | -1.618 | nHRing | 2 |
Solubility: LogP | 0.677 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 35 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 68.3958 |
nHD | 3 | BPOL | 44.6342 |
QED | 0.247 |
Synth | 4.617 |
Natural Product Likeliness | 1.815 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.006 |
HIA | 0.029 |
CACO-2 | -5.054 |
MDCK | 0.000082 |
BBB | 0.105 |
PPB | 0.262315 |
VDSS | 0.534 |
FU | 0.660784 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.081 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.078 |
CYP2d6-inh | 0.131 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.278 |
CL | 2.711 |
T12 | 0.804 |
hERG | 0.006 |
Ames | 0.565 |
ROA | 0.015 |
SkinSen | 0.057 |
Carcinogencity | 0.969 |
EI | 0.022 |
Respiratory | 0.274 |
NR-Aromatase | 0.024 |
Antiviral | Yes |
Prediction | 0.749304 |