Chemoinformaics analysis of Methylgymnaconitine
Molecular Weight | 611.776 | nRot | 10 |
Heavy Atom Molecular Weight | 562.384 | nRig | 32 |
Exact Molecular Weight | 611.346 | nRing | 7 |
Solubility: LogS | -4.814 | nHRing | 1 |
Solubility: LogP | 2.499 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 49 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 35 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 98.6389 |
nHD | 1 | BPOL | 62.1511 |
QED | 0.313 |
Synth | 6.977 |
Natural Product Likeliness | 2.767 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.855 |
HIA | 0.105 |
CACO-2 | -5.025 |
MDCK | 0.0000317 |
BBB | 0.63 |
PPB | 0.38154 |
VDSS | 1.648 |
FU | 0.159612 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.955 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.9 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.074 |
CYP2d6-inh | 0.19 |
CYP2d6-sub | 0.858 |
CYP3a4-inh | 0.772 |
CYP3a4-sub | 0.778 |
CL | 12.374 |
T12 | 0.019 |
hERG | 0.875 |
Ames | 0.063 |
ROA | 0.509 |
SkinSen | 0.016 |
Carcinogencity | 0.014 |
EI | 0.004 |
Respiratory | 0.968 |
NR-Aromatase | 0.847 |
Antiviral | Yes |
Prediction | 0.80229 |