Chemoinformaics analysis of 12alpha-Hydroxyevodol
Molecular Weight | 500.5 | nRot | 1 |
Heavy Atom Molecular Weight | 472.276 | nRig | 36 |
Exact Molecular Weight | 500.168 | nRing | 7 |
Solubility: LogS | -4.855 | nHRing | 5 |
Solubility: LogP | 1.392 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 26 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 10 | No. of Arom Bond | 5 |
nHA | 10 | APOL | 70.1102 |
nHD | 2 | BPOL | 39.3738 |
QED | 0.34 |
Synth | 6.331 |
Natural Product Likeliness | 3.349 |
NR-PPAR-gamma | 0.63 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.166 |
HIA | 0.02 |
CACO-2 | -5.341 |
MDCK | 0.0000325 |
BBB | 0.32 |
PPB | 0.674327 |
VDSS | 0.861 |
FU | 0.286268 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.132 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.419 |
CYP2c9-inh | 0.042 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.433 |
CYP3a4-sub | 0.294 |
CL | 7.073 |
T12 | 0.62 |
hERG | 0.028 |
Ames | 0.267 |
ROA | 0.922 |
SkinSen | 0.213 |
Carcinogencity | 0.32 |
EI | 0.108 |
Respiratory | 0.953 |
NR-Aromatase | 0.496 |
Antiviral | Yes |
Prediction | 0.837737 |