Chemoinformaics analysis of Pongapinnol D
Molecular Weight | 308.289 | nRot | 2 |
Heavy Atom Molecular Weight | 296.193 | nRig | 22 |
Exact Molecular Weight | 308.068 | nRing | 4 |
Solubility: LogS | -4.008 | nHRing | 2 |
Solubility: LogP | 3.705 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 19 |
No. of Oxygen atom | 5 | No. of Arom Bond | 21 |
nHA | 5 | APOL | 42.0715 |
nHD | 1 | BPOL | 18.1145 |
QED | 0.607 |
Synth | 2.532 |
Natural Product Likeliness | 1.28 |
NR-PPAR-gamma | 0.929 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.989 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.888 |
MDCK | 0.000026 |
BBB | 0.017 |
PPB | 0.911321 |
VDSS | 0.456 |
FU | 0.0881037 |
CYP1A2-inh | 0.96 |
CYP1A2-sub | 0.565 |
CYP2c19-inh | 0.841 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.814 |
CYP2c9-sub | 0.767 |
CYP2d6-inh | 0.472 |
CYP2d6-sub | 0.275 |
CYP3a4-inh | 0.616 |
CYP3a4-sub | 0.126 |
CL | 4.74 |
T12 | 0.635 |
hERG | 0.008 |
Ames | 0.516 |
ROA | 0.504 |
SkinSen | 0.304 |
Carcinogencity | 0.728 |
EI | 0.457 |
Respiratory | 0.777 |
NR-Aromatase | 0.905 |
Antiviral | Yes |
Prediction | 0.723543 |