Chemoinformaics analysis of Excelsaoctaphenol
Molecular Weight | 650.768 | nRot | 13 |
Heavy Atom Molecular Weight | 608.432 | nRig | 28 |
Exact Molecular Weight | 650.288 | nRing | 4 |
Solubility: LogS | -1.475 | nHRing | 0 |
Solubility: LogP | 7.537 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 8 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 101.221 |
nHD | 8 | BPOL | 42.1347 |
QED | 0.04 |
Synth | 3.403 |
Natural Product Likeliness | 0.814 |
NR-PPAR-gamma | 0.946 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.147 |
Pgp-sub | 0.028 |
HIA | 0.174 |
CACO-2 | -6.228 |
MDCK | 0.0000138 |
BBB | 0.002 |
PPB | 1.01792 |
VDSS | 0.176 |
FU | 0.00460754 |
CYP1A2-inh | 0.789 |
CYP1A2-sub | 0.232 |
CYP2c19-inh | 0.795 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0.407 |
CYP2c9-sub | 0.981 |
CYP2d6-inh | 0.305 |
CYP2d6-sub | 0.948 |
CYP3a4-inh | 0.144 |
CYP3a4-sub | 0.082 |
CL | 8.539 |
T12 | 0.891 |
hERG | 0.419 |
Ames | 0.067 |
ROA | 0.072 |
SkinSen | 0.987 |
Carcinogencity | 0.025 |
EI | 0.92 |
Respiratory | 0.122 |
NR-Aromatase | 0.951 |
Antiviral | Yes |
Prediction | 0.844295 |