Chemoinformaics analysis of (1S,8R)-7-(HYDROXYMETHYL)-2,3,5,8-TETRAHYDRO-1H-PYRROLIZIN-1-OL
Molecular Weight | 155.197 | nRot | 1 |
Heavy Atom Molecular Weight | 142.093 | nRig | 8 |
Exact Molecular Weight | 155.095 | nRing | 2 |
Solubility: LogS | -1.761 | nHRing | 2 |
Solubility: LogP | 1.803 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 8 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 24.7323 |
nHD | 2 | BPOL | 14.7517 |
QED | 0.715 |
Synth | 1.869 |
Natural Product Likeliness | 0.926 |
NR-PPAR-gamma | 0.07 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.086 |
HIA | 0.03 |
CACO-2 | -4.902 |
MDCK | 0.0000146 |
BBB | 0.329 |
PPB | 0.897543 |
VDSS | 0.339 |
FU | 0.0639473 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.478 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.142 |
CYP2c9-sub | 0.367 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.199 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.075 |
CL | 7.48 |
T12 | 0.926 |
hERG | 0.023 |
Ames | 0.114 |
ROA | 0.733 |
SkinSen | 0.929 |
Carcinogencity | 0.443 |
EI | 0.979 |
Respiratory | 0.72 |
NR-Aromatase | 0.021 |
Antiviral | No |
Prediction | 0.936373 |