Chemoinformaics analysis of PHYTOFLUENE
Molecular Weight | 542.936 | nRot | 19 |
Heavy Atom Molecular Weight | 480.44 | nRig | 10 |
Exact Molecular Weight | 542.485 | nRing | 0 |
Solubility: LogS | -7.432 | nHRing | 0 |
Solubility: LogP | 12.895 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 102 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 62 | 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 | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 108.141 |
nHD | 0 | BPOL | 62.1988 |
QED | 0.112 |
Synth | 3.411 |
Natural Product Likeliness | 1.225 |
NR-PPAR-gamma | 0.01 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.843 |
Pgp-sub | 0.373 |
HIA | 0.007 |
CACO-2 | -5.104 |
MDCK | 0.00000778 |
BBB | 0.002 |
PPB | 0.939937 |
VDSS | 11.568 |
FU | 0.0334515 |
CYP1A2-inh | 0.214 |
CYP1A2-sub | 0.163 |
CYP2c19-inh | 0.112 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.074 |
CYP2c9-sub | 0.969 |
CYP2d6-inh | 0.063 |
CYP2d6-sub | 0.893 |
CYP3a4-inh | 0.232 |
CYP3a4-sub | 0.32 |
CL | 1.079 |
T12 | 0.01 |
hERG | 0.924 |
Ames | 0.128 |
ROA | 0.013 |
SkinSen | 0.992 |
Carcinogencity | 0.101 |
EI | 0.112 |
Respiratory | 0.053 |
NR-Aromatase | 0.567 |
Antiviral | No |
Prediction | 0.615661 |