Chemoinformaics analysis of 7-O-methylaloesin
Molecular Weight | 408.403 | nRot | 5 |
Heavy Atom Molecular Weight | 384.211 | nRig | 19 |
Exact Molecular Weight | 408.142 | nRing | 3 |
Solubility: LogS | -2.235 | nHRing | 2 |
Solubility: LogP | 0.021 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 9 | No. of Arom Bond | 11 |
nHA | 9 | APOL | 56.621 |
nHD | 4 | BPOL | 31.021 |
QED | 0.526 |
Synth | 4.066 |
Natural Product Likeliness | 1.928 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.997 |
HIA | 0.721 |
CACO-2 | -5.614 |
MDCK | 0.0000117 |
BBB | 0.15 |
PPB | 0.614872 |
VDSS | 1.107 |
FU | 0.299211 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.492 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.818 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.293 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.227 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.118 |
CL | 4.309 |
T12 | 0.634 |
hERG | 0.02 |
Ames | 0.543 |
ROA | 0.136 |
SkinSen | 0.18 |
Carcinogencity | 0.021 |
EI | 0.012 |
Respiratory | 0.061 |
NR-Aromatase | 0.812 |
Antiviral | Yes |
Prediction | 0.739028 |