Chemoinformaics analysis of PHELLONIC ACID
Molecular Weight | 356.591 | nRot | 21 |
Heavy Atom Molecular Weight | 312.239 | nRig | 1 |
Exact Molecular Weight | 356.329 | nRing | 0 |
Solubility: LogS | -4.627 | nHRing | 0 |
Solubility: LogP | 7.844 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 68.4849 |
nHD | 2 | BPOL | 45.0091 |
QED | 0.221 |
Synth | 1.705 |
Natural Product Likeliness | 0.391 |
NR-PPAR-gamma | 0.98 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -5.266 |
MDCK | 0.0000185 |
BBB | 0.016 |
PPB | 0.980318 |
VDSS | 0.806 |
FU | 0.00798271 |
CYP1A2-inh | 0.175 |
CYP1A2-sub | 0.151 |
CYP2c19-inh | 0.169 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.992 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.027 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.009 |
CL | 3.063 |
T12 | 0.452 |
hERG | 0.108 |
Ames | 0.004 |
ROA | 0.011 |
SkinSen | 0.952 |
Carcinogencity | 0.045 |
EI | 0.944 |
Respiratory | 0.837 |
NR-Aromatase | 0.203 |
Antiviral | Yes |
Prediction | 0.555773 |