Chemoinformaics analysis of PANICULIDE-C
Molecular Weight | 278.304 | nRot | 4 |
Heavy Atom Molecular Weight | 260.16 | nRig | 14 |
Exact Molecular Weight | 278.115 | nRing | 3 |
Solubility: LogS | -3.21 | nHRing | 2 |
Solubility: LogP | 2.472 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | 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 | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 41.0623 |
nHD | 1 | BPOL | 23.2657 |
QED | 0.647 |
Synth | 4.502 |
Natural Product Likeliness | 2.232 |
NR-PPAR-gamma | 0.778 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.256 |
HIA | 0.035 |
CACO-2 | -5.043 |
MDCK | 0.0000102 |
BBB | 0.206 |
PPB | 0.90473 |
VDSS | 1.893 |
FU | 0.0670666 |
CYP1A2-inh | 0.267 |
CYP1A2-sub | 0.244 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.525 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.166 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.317 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.187 |
CL | 13.419 |
T12 | 0.354 |
hERG | 0.003 |
Ames | 0.388 |
ROA | 0.821 |
SkinSen | 0.547 |
Carcinogencity | 0.572 |
EI | 0.012 |
Respiratory | 0.973 |
NR-Aromatase | 0.8 |
Antiviral | Yes |
Prediction | 0.763387 |