Chemoinformaics analysis of 1,2-Diacetoxylycorine
Molecular Weight | 371.389 | nRot | 2 |
Heavy Atom Molecular Weight | 350.221 | nRig | 25 |
Exact Molecular Weight | 371.137 | nRing | 5 |
Solubility: LogS | -2.954 | nHRing | 3 |
Solubility: LogP | 2.005 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 53.3147 |
nHD | 0 | BPOL | 31.4573 |
QED | 0.58 |
Synth | 4.192 |
Natural Product Likeliness | 2.101 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.81 |
MDCK | 0.0000281 |
BBB | 0.985 |
PPB | 0.586195 |
VDSS | 1.333 |
FU | 0.458896 |
CYP1A2-inh | 0.641 |
CYP1A2-sub | 0.092 |
CYP2c19-inh | 0.125 |
CYP2c19-sub | 0.453 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.278 |
CYP2d6-inh | 0.969 |
CYP2d6-sub | 0.402 |
CYP3a4-inh | 0.723 |
CYP3a4-sub | 0.326 |
CL | 8.573 |
T12 | 0.325 |
hERG | 0.014 |
Ames | 0.105 |
ROA | 0.898 |
SkinSen | 0.056 |
Carcinogencity | 0.727 |
EI | 0.024 |
Respiratory | 0.977 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.564119 |