Chemoinformaics analysis of Agatharesinol
Molecular Weight | 286.327 | nRot | 5 |
Heavy Atom Molecular Weight | 268.183 | nRig | 13 |
Exact Molecular Weight | 286.121 | nRing | 2 |
Solubility: LogS | -2.246 | nHRing | 0 |
Solubility: LogP | 2.085 | 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 | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 43.6003 |
nHD | 4 | BPOL | 18.0577 |
QED | 0.679 |
Synth | 3.163 |
Natural Product Likeliness | 1.294 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.379 |
HIA | 0.05 |
CACO-2 | -4.739 |
MDCK | 0.0000102 |
BBB | 0.072 |
PPB | 0.954228 |
VDSS | 0.93 |
FU | 0.0460845 |
CYP1A2-inh | 0.14 |
CYP1A2-sub | 0.064 |
CYP2c19-inh | 0.097 |
CYP2c19-sub | 0.079 |
CYP2c9-inh | 0.098 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.106 |
CYP2d6-sub | 0.591 |
CYP3a4-inh | 0.483 |
CYP3a4-sub | 0.483 |
CL | 16.14 |
T12 | 0.856 |
hERG | 0.142 |
Ames | 0.05 |
ROA | 0.707 |
SkinSen | 0.941 |
Carcinogencity | 0.496 |
EI | 0.148 |
Respiratory | 0.634 |
NR-Aromatase | 0.074 |
Antiviral | Yes |
Prediction | 0.657711 |