Chemoinformaics analysis of Labriformin
Molecular Weight | 617.717 | nRot | 1 |
Heavy Atom Molecular Weight | 578.405 | nRig | 43 |
Exact Molecular Weight | 617.229 | nRing | 9 |
Solubility: LogS | -3.411 | nHRing | 5 |
Solubility: LogP | 2.511 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 39 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 31 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 89.7949 |
nHD | 3 | BPOL | 53.1411 |
QED | 0.27 |
Synth | 7.201 |
Natural Product Likeliness | 2.917 |
NR-PPAR-gamma | 0.957 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.719 |
HIA | 0.611 |
CACO-2 | -5.353 |
MDCK | 0.0000156 |
BBB | 0.947 |
PPB | 0.865224 |
VDSS | 1.119 |
FU | 0.0986792 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.954 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.634 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.048 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.273 |
CYP3a4-inh | 0.376 |
CYP3a4-sub | 0.864 |
CL | 9.734 |
T12 | 0.019 |
hERG | 0.524 |
Ames | 0.23 |
ROA | 0.998 |
SkinSen | 0.137 |
Carcinogencity | 0.36 |
EI | 0.005 |
Respiratory | 0.98 |
NR-Aromatase | 0.936 |
Antiviral | Yes |
Prediction | 0.829655 |