Chemoinformaics analysis of [(7S,8R)-7-HYDROXY-4-OXIDO-5,6,7,8-TETRAHYDRO-3H-PYRROLIZIN-4-IUM-1-YL]METHYL (2S)-2-HYDROXY-2-[(1R)-1-METHOXYETHYL]-3-METHYLBUTANOATE
Molecular Weight | 329.393 | nRot | 6 |
Heavy Atom Molecular Weight | 302.177 | nRig | 21 |
Exact Molecular Weight | 329.184 | nRing | 2 |
Solubility: LogS | -6.774 | nHRing | 2 |
Solubility: LogP | 7.262 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 50.6354 |
nHD | 2 | BPOL | 33.4346 |
QED | 0.464 |
Synth | 4.478 |
Natural Product Likeliness | 2.627 |
NR-PPAR-gamma | 0.081 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.77 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.724 |
MDCK | 0.00000797 |
BBB | 0.88 |
PPB | 0.984945 |
VDSS | 1.915 |
FU | 0.0175863 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.55 |
CYP2c19-inh | 0.087 |
CYP2c19-sub | 0.943 |
CYP2c9-inh | 0.136 |
CYP2c9-sub | 0.536 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.88 |
CYP3a4-inh | 0.318 |
CYP3a4-sub | 0.57 |
CL | 11.089 |
T12 | 0.014 |
hERG | 0.027 |
Ames | 0.02 |
ROA | 0.016 |
SkinSen | 0.081 |
Carcinogencity | 0.087 |
EI | 0.01 |
Respiratory | 0.675 |
NR-Aromatase | 0.03 |
Antiviral | Yes |
Prediction | 0.913897 |