Chemoinformaics analysis of Pyranomammea B
Molecular Weight | 388.46 | nRot | 5 |
Heavy Atom Molecular Weight | 360.236 | nRig | 18 |
Exact Molecular Weight | 388.189 | nRing | 3 |
Solubility: LogS | -3.522 | nHRing | 2 |
Solubility: LogP | 4.496 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | 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 | 10 |
No. of Oxygen atom | 6 | No. of Arom Bond | 11 |
nHA | 6 | APOL | 60.2222 |
nHD | 2 | BPOL | 33.2978 |
QED | 0.598 |
Synth | 3.936 |
Natural Product Likeliness | 2.189 |
NR-PPAR-gamma | 0.886 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.217 |
Pgp-sub | 0.079 |
HIA | 0.023 |
CACO-2 | -4.786 |
MDCK | 0.000016 |
BBB | 0.047 |
PPB | 0.989966 |
VDSS | 0.436 |
FU | 0.0162242 |
CYP1A2-inh | 0.469 |
CYP1A2-sub | 0.89 |
CYP2c19-inh | 0.255 |
CYP2c19-sub | 0.32 |
CYP2c9-inh | 0.681 |
CYP2c9-sub | 0.702 |
CYP2d6-inh | 0.282 |
CYP2d6-sub | 0.219 |
CYP3a4-inh | 0.276 |
CYP3a4-sub | 0.368 |
CL | 8.378 |
T12 | 0.145 |
hERG | 0.008 |
Ames | 0.056 |
ROA | 0.614 |
SkinSen | 0.272 |
Carcinogencity | 0.226 |
EI | 0.013 |
Respiratory | 0.407 |
NR-Aromatase | 0.858 |
Antiviral | Yes |
Prediction | 0.690509 |