Chemoinformaics analysis of 7beta-Hydroxyfagonene
Molecular Weight | 435.561 | nRot | 3 |
Heavy Atom Molecular Weight | 398.265 | nRig | 1 |
Exact Molecular Weight | 435.262 | nRing | 7 |
Solubility: LogS | -7.195 | nHRing | 2 |
Solubility: LogP | 12.656 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 24 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 70.6633 |
nHD | 2 | BPOL | 45.7727 |
QED | 0.087 |
Synth | 3.072 |
Natural Product Likeliness | 0.648 |
NR-PPAR-gamma | 0.473 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.012 |
HIA | 0.004 |
CACO-2 | -5.265 |
MDCK | 0.00000388 |
BBB | 0.001 |
PPB | 0.982698 |
VDSS | 2.042 |
FU | 0.00553835 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.131 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.972 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.016 |
CYP3a4-inh | 0.156 |
CYP3a4-sub | 0.011 |
CL | 5.649 |
T12 | 0.04 |
hERG | 0.579 |
Ames | 0.003 |
ROA | 0.002 |
SkinSen | 0.97 |
Carcinogencity | 0.011 |
EI | 0.885 |
Respiratory | 0.665 |
NR-Aromatase | 0.067 |
Antiviral | Yes |
Prediction | 0.793551 |