Chemoinformaics analysis of PHYLLEMBLIC-ACID
Molecular Weight | 660.03 | nRot | 12 |
Heavy Atom Molecular Weight | 641.886 | nRig | 18 |
Exact Molecular Weight | 659.861 | nRing | 1 |
Solubility: LogS | -0.039 | nHRing | 0 |
Solubility: LogP | -4.308 | No. of Aliphatic Rings | 1 |
Acid Count | 12 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 30 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 24 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 63.0503 |
nHD | 12 | BPOL | 80.7217 |
QED | 0.122 |
Synth | 6.359 |
Natural Product Likeliness | 0.105 |
NR-PPAR-gamma | 0 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 1 |
CACO-2 | -6.993 |
MDCK | 0.000582437 |
BBB | 0.153 |
PPB | -0.0201923 |
VDSS | 0.228 |
FU | 0.584701 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.001 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.008 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.629 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.021 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0 |
CL | 0.453 |
T12 | 0.781 |
hERG | 0.025 |
Ames | 0.01 |
ROA | 0 |
SkinSen | 0.515 |
Carcinogencity | 0.004 |
EI | 0.929 |
Respiratory | 0.081 |
NR-Aromatase | 0 |
Antiviral | Yes |
Prediction | 0.601232 |