Chemoinformaics analysis of PHYLLOQUINONE
Molecular Weight | 450.707 | nRot | 14 |
Heavy Atom Molecular Weight | 404.339 | nRig | 13 |
Exact Molecular Weight | 450.35 | nRing | 2 |
Solubility: LogS | -5.314 | nHRing | 0 |
Solubility: LogP | 9.42 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 84.0465 |
nHD | 0 | BPOL | 47.8835 |
QED | 0.235 |
Synth | 3.646 |
Natural Product Likeliness | 1.042 |
NR-PPAR-gamma | 0.954 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.015 |
HIA | 0.003 |
CACO-2 | -5.012 |
MDCK | 0.0000106 |
BBB | 0.211 |
PPB | 1.02214 |
VDSS | 8.564 |
FU | 0.013342 |
CYP1A2-inh | 0.253 |
CYP1A2-sub | 0.217 |
CYP2c19-inh | 0.452 |
CYP2c19-sub | 0.774 |
CYP2c9-inh | 0.253 |
CYP2c9-sub | 0.973 |
CYP2d6-inh | 0.14 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.228 |
CYP3a4-sub | 0.158 |
CL | 5.982 |
T12 | 0.051 |
hERG | 0.079 |
Ames | 0.104 |
ROA | 0.092 |
SkinSen | 0.977 |
Carcinogencity | 0.055 |
EI | 0.741 |
Respiratory | 0.799 |
NR-Aromatase | 0.573 |
Antiviral | No |
Prediction | 0.610102 |