Chemoinformaics analysis of [(1S,2R,8R)-2-HYDROXY-2,3,5,6,7,8-HEXAHYDRO-1H-PYRROLIZIN-1-YL]METHYL (Z)-2-METHYLBUT-2-ENOATE
Molecular Weight | 239.315 | nRot | 3 |
Heavy Atom Molecular Weight | 218.147 | nRig | 13 |
Exact Molecular Weight | 239.152 | nRing | 2 |
Solubility: LogS | -2.17 | nHRing | 2 |
Solubility: LogP | 2.61 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 13 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 39.2187 |
nHD | 1 | BPOL | 25.3813 |
QED | 0.646 |
Synth | 2.514 |
Natural Product Likeliness | 1.03 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.046 |
Pgp-sub | 0.638 |
HIA | 0.012 |
CACO-2 | -5.334 |
MDCK | 0.0000135 |
BBB | 0.021 |
PPB | 0.974593 |
VDSS | 0.459 |
FU | 0.022322 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.761 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.307 |
CYP2c9-sub | 0.878 |
CYP2d6-inh | 0.212 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.802 |
CYP3a4-sub | 0.096 |
CL | 14.3 |
T12 | 0.923 |
hERG | 0.14 |
Ames | 0.069 |
ROA | 0.392 |
SkinSen | 0.966 |
Carcinogencity | 0.086 |
EI | 0.929 |
Respiratory | 0.537 |
NR-Aromatase | 0.189 |
Antiviral | Yes |
Prediction | 0.791705 |