Chemoinformaics analysis of ANNONAIN
Molecular Weight | 596.89 | nRot | 26 |
Heavy Atom Molecular Weight | 532.378 | nRig | 10 |
Exact Molecular Weight | 596.465 | nRing | 2 |
Solubility: LogS | -4.656 | nHRing | 2 |
Solubility: LogP | 7.462 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 106 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 35 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 106.739 |
nHD | 4 | BPOL | 68.5452 |
QED | 0.07 |
Synth | 4.499 |
Natural Product Likeliness | 1.043 |
NR-PPAR-gamma | 0.971 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.118 |
HIA | 0.176 |
CACO-2 | -5.346 |
MDCK | 0.0000201 |
BBB | 0.009 |
PPB | 0.968216 |
VDSS | 1.164 |
FU | 0.0219482 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.364 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.961 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.112 |
CYP3a4-sub | 0.018 |
CL | 9.301 |
T12 | 0.104 |
hERG | 0.015 |
Ames | 0.028 |
ROA | 0.042 |
SkinSen | 0.962 |
Carcinogencity | 0.016 |
EI | 0.011 |
Respiratory | 0.196 |
NR-Aromatase | 0.918 |
Antiviral | No |
Prediction | 0.648848 |