Chemoinformaics analysis of PANICULIDE-B
Molecular Weight | 280.32 | nRot | 4 |
Heavy Atom Molecular Weight | 260.16 | nRig | 13 |
Exact Molecular Weight | 280.131 | nRing | 3 |
Solubility: LogS | -2.433 | nHRing | 2 |
Solubility: LogP | 2.085 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | 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 | 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 | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 42.3959 |
nHD | 2 | BPOL | 24.4041 |
QED | 0.576 |
Synth | 4.74 |
Natural Product Likeliness | 2.484 |
NR-PPAR-gamma | 0.724 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.872 |
HIA | 0.098 |
CACO-2 | -5.214 |
MDCK | 0.00000969 |
BBB | 0.794 |
PPB | 0.903597 |
VDSS | 2.326 |
FU | 0.0828258 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.148 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.684 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.309 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.314 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.119 |
CL | 13.955 |
T12 | 0.74 |
hERG | 0.008 |
Ames | 0.052 |
ROA | 0.827 |
SkinSen | 0.255 |
Carcinogencity | 0.552 |
EI | 0.009 |
Respiratory | 0.831 |
NR-Aromatase | 0.859 |
Antiviral | Yes |
Prediction | 0.791662 |