Chemoinformaics analysis of Anhydrosophoradiol
Molecular Weight | 424.713 | nRot | 0 |
Heavy Atom Molecular Weight | 376.329 | nRig | 26 |
Exact Molecular Weight | 424.371 | nRing | 5 |
Solubility: LogS | -6.171 | nHRing | 0 |
Solubility: LogP | 7.451 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 82.9081 |
nHD | 1 | BPOL | 48.1539 |
QED | 0.391 |
Synth | 4.876 |
Natural Product Likeliness | 3.222 |
NR-PPAR-gamma | 0.231 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.036 |
Pgp-sub | 0 |
HIA | 0.044 |
CACO-2 | -4.919 |
MDCK | 0.00000682 |
BBB | 0.563 |
PPB | 1.00048 |
VDSS | 1.371 |
FU | 0.0314723 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.351 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.965 |
CYP2c9-inh | 0.122 |
CYP2c9-sub | 0.409 |
CYP2d6-inh | 0.304 |
CYP2d6-sub | 0.689 |
CYP3a4-inh | 0.297 |
CYP3a4-sub | 0.644 |
CL | 6.482 |
T12 | 0.008 |
hERG | 0.002 |
Ames | 0.008 |
ROA | 0.106 |
SkinSen | 0.037 |
Carcinogencity | 0.021 |
EI | 0.426 |
Respiratory | 0.968 |
NR-Aromatase | 0.778 |
Antiviral | No |
Prediction | 0.615932 |