Chemoinformaics analysis of Paniculide A
Molecular Weight | 264.321 | nRot | 3 |
Heavy Atom Molecular Weight | 244.161 | nRig | 13 |
Exact Molecular Weight | 264.136 | nRing | 3 |
Solubility: LogS | -3.013 | nHRing | 2 |
Solubility: LogP | 3.107 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 41.5939 |
nHD | 1 | BPOL | 24.4041 |
QED | 0.65 |
Synth | 4.653 |
Natural Product Likeliness | 2.553 |
NR-PPAR-gamma | 0.732 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.482 |
HIA | 0.031 |
CACO-2 | -4.855 |
MDCK | 0.0000139 |
BBB | 0.415 |
PPB | 0.924885 |
VDSS | 2.264 |
FU | 0.0708111 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.249 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.804 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.641 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.411 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.146 |
CL | 14.496 |
T12 | 0.579 |
hERG | 0.006 |
Ames | 0.06 |
ROA | 0.703 |
SkinSen | 0.326 |
Carcinogencity | 0.648 |
EI | 0.01 |
Respiratory | 0.913 |
NR-Aromatase | 0.856 |
Antiviral | Yes |
Prediction | 0.773519 |