Chemoinformaics analysis of PHELLOPTERIN
Molecular Weight | 300.31 | nRot | 4 |
Heavy Atom Molecular Weight | 284.182 | nRig | 17 |
Exact Molecular Weight | 300.1 | nRing | 3 |
Solubility: LogS | -4.62 | nHRing | 2 |
Solubility: LogP | 4.04 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 5 | No. of Arom Bond | 15 |
nHA | 5 | APOL | 43.0687 |
nHD | 0 | BPOL | 23.8633 |
QED | 0.54 |
Synth | 2.815 |
Natural Product Likeliness | 1.583 |
NR-PPAR-gamma | 0.06 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.202 |
Pgp-sub | 0.005 |
HIA | 0.019 |
CACO-2 | -4.714 |
MDCK | 0.0000204 |
BBB | 0.013 |
PPB | 0.727981 |
VDSS | 0.982 |
FU | 0.154211 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.612 |
CYP2c19-inh | 0.938 |
CYP2c19-sub | 0.144 |
CYP2c9-inh | 0.841 |
CYP2c9-sub | 0.757 |
CYP2d6-inh | 0.673 |
CYP2d6-sub | 0.58 |
CYP3a4-inh | 0.65 |
CYP3a4-sub | 0.194 |
CL | 14.415 |
T12 | 0.327 |
hERG | 0.028 |
Ames | 0.294 |
ROA | 0.51 |
SkinSen | 0.255 |
Carcinogencity | 0.676 |
EI | 0.097 |
Respiratory | 0.747 |
NR-Aromatase | 0.815 |
Antiviral | Yes |
Prediction | 0.757554 |