Chemoinformaics analysis of 4-Hydroxy-7,8-dihydro-?-ionol
Molecular Weight | 212.333 | nRot | 3 |
Heavy Atom Molecular Weight | 188.141 | nRig | 6 |
Exact Molecular Weight | 212.178 | nRing | 1 |
Solubility: LogS | -2.068 | nHRing | 0 |
Solubility: LogP | 2.503 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 39.317 |
nHD | 2 | BPOL | 24.077 |
QED | 0.706 |
Synth | 4.08 |
Natural Product Likeliness | 3.01 |
NR-PPAR-gamma | 0.031 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.532 |
HIA | 0.021 |
CACO-2 | -4.469 |
MDCK | 0.0000179 |
BBB | 0.703 |
PPB | 0.759622 |
VDSS | 1.443 |
FU | 0.261727 |
CYP1A2-inh | 0.055 |
CYP1A2-sub | 0.522 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.872 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.94 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.754 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.372 |
CL | 8.94 |
T12 | 0.438 |
hERG | 0.006 |
Ames | 0.021 |
ROA | 0.033 |
SkinSen | 0.043 |
Carcinogencity | 0.071 |
EI | 0.189 |
Respiratory | 0.111 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.775502 |