Chemoinformaics analysis of Picrasidine S
Molecular Weight | 509.586 | nRot | 5 |
Heavy Atom Molecular Weight | 480.354 | nRig | 35 |
Exact Molecular Weight | 509.218 | nRing | 7 |
Solubility: LogS | -6.754 | nHRing | 5 |
Solubility: LogP | 6.019 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 4 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 26 |
No. of Oxygen atom | 4 | No. of Arom Bond | 30 |
nHA | 5 | APOL | 77.045 |
nHD | 2 | BPOL | 40.027 |
QED | 0.296 |
Synth | 3.932 |
Natural Product Likeliness | 0.893 |
NR-PPAR-gamma | 0.756 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.228 |
Pgp-sub | 1 |
HIA | 0.528 |
CACO-2 | -5.257 |
MDCK | 0.0000108 |
BBB | 0.046 |
PPB | 0.90653 |
VDSS | 0.748 |
FU | 0.0951762 |
CYP1A2-inh | 0.856 |
CYP1A2-sub | 0.99 |
CYP2c19-inh | 0.252 |
CYP2c19-sub | 0.785 |
CYP2c9-inh | 0.255 |
CYP2c9-sub | 0.82 |
CYP2d6-inh | 0.303 |
CYP2d6-sub | 0.865 |
CYP3a4-inh | 0.287 |
CYP3a4-sub | 0.931 |
CL | 4.837 |
T12 | 0.346 |
hERG | 0.063 |
Ames | 0.64 |
ROA | 0.998 |
SkinSen | 0.363 |
Carcinogencity | 0.721 |
EI | 0.046 |
Respiratory | 0.976 |
NR-Aromatase | 0.973 |
Antiviral | Yes |
Prediction | 0.596524 |