Chemoinformaics analysis of Methylisopelletierine
Molecular Weight | 155.241 | nRot | 2 |
Heavy Atom Molecular Weight | 138.105 | nRig | 7 |
Exact Molecular Weight | 155.131 | nRing | 1 |
Solubility: LogS | -0.5 | nHRing | 1 |
Solubility: LogP | 0.586 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 9 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 28.2675 |
nHD | 0 | BPOL | 19.6325 |
QED | 0.601 |
Synth | 2.706 |
Natural Product Likeliness | 0.578 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.032 |
HIA | 0.015 |
CACO-2 | -4.467 |
MDCK | 0.00000955 |
BBB | 0.937 |
PPB | 0.109958 |
VDSS | 1.589 |
FU | 0.885416 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.401 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.963 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.114 |
CYP2d6-inh | 0.229 |
CYP2d6-sub | 0.9 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.498 |
CL | 9.011 |
T12 | 0.77 |
hERG | 0.046 |
Ames | 0.016 |
ROA | 0.568 |
SkinSen | 0.773 |
Carcinogencity | 0.735 |
EI | 0.553 |
Respiratory | 0.934 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.937814 |