Chemoinformaics analysis of Picrasidine M
Molecular Weight | 490.519 | nRot | 5 |
Heavy Atom Molecular Weight | 468.343 | nRig | 36 |
Exact Molecular Weight | 490.164 | nRing | 7 |
Solubility: LogS | -5.938 | nHRing | 5 |
Solubility: LogP | 3.952 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 3 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 29 |
No. of Oxygen atom | 4 | No. of Arom Bond | 33 |
nHA | 7 | APOL | 70.7074 |
nHD | 1 | BPOL | 32.4086 |
QED | 0.36 |
Synth | 3.198 |
Natural Product Likeliness | 0.322 |
NR-PPAR-gamma | 0.923 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.504 |
Pgp-sub | 0.957 |
HIA | 0.02 |
CACO-2 | -5.085 |
MDCK | 0.00000983 |
BBB | 0.234 |
PPB | 0.915996 |
VDSS | 0.625 |
FU | 0.0308786 |
CYP1A2-inh | 0.834 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.896 |
CYP2c19-sub | 0.217 |
CYP2c9-inh | 0.956 |
CYP2c9-sub | 0.908 |
CYP2d6-inh | 0.659 |
CYP2d6-sub | 0.899 |
CYP3a4-inh | 0.885 |
CYP3a4-sub | 0.836 |
CL | 5.836 |
T12 | 0.451 |
hERG | 0.146 |
Ames | 0.954 |
ROA | 0.045 |
SkinSen | 0.045 |
Carcinogencity | 0.976 |
EI | 0.034 |
Respiratory | 0.855 |
NR-Aromatase | 0.944 |
Antiviral | No |
Prediction | 0.605738 |