Chemoinformaics analysis of O-METHYLPONGAMOL
Molecular Weight | 308.333 | nRot | 5 |
Heavy Atom Molecular Weight | 292.205 | nRig | 18 |
Exact Molecular Weight | 308.105 | nRing | 3 |
Solubility: LogS | -5.432 | nHRing | 1 |
Solubility: LogP | 3.883 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 45.6067 |
nHD | 0 | BPOL | 22.1273 |
QED | 0.4 |
Synth | 2.529 |
Natural Product Likeliness | 0.792 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.933 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.84 |
MDCK | 0.0000216 |
BBB | 0.027 |
PPB | 0.982078 |
VDSS | 0.621 |
FU | 0.0218296 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.927 |
CYP2c19-inh | 0.977 |
CYP2c19-sub | 0.108 |
CYP2c9-inh | 0.923 |
CYP2c9-sub | 0.907 |
CYP2d6-inh | 0.73 |
CYP2d6-sub | 0.752 |
CYP3a4-inh | 0.896 |
CYP3a4-sub | 0.384 |
CL | 11.205 |
T12 | 0.229 |
hERG | 0.484 |
Ames | 0.078 |
ROA | 0.168 |
SkinSen | 0.331 |
Carcinogencity | 0.766 |
EI | 0.638 |
Respiratory | 0.928 |
NR-Aromatase | 0.152 |
Antiviral | Yes |
Prediction | 0.779934 |