Chemoinformaics analysis of Lathyrol diacetate benzoate
Molecular Weight | 522.638 | nRot | 4 |
Heavy Atom Molecular Weight | 484.334 | nRig | 28 |
Exact Molecular Weight | 522.262 | nRing | 4 |
Solubility: LogS | -4.762 | nHRing | 0 |
Solubility: LogP | 5.059 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 82.7221 |
nHD | 0 | BPOL | 46.8019 |
QED | 0.303 |
Synth | 5.292 |
Natural Product Likeliness | 2.378 |
NR-PPAR-gamma | 0.578 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.002 |
HIA | 0.07 |
CACO-2 | -4.897 |
MDCK | 0.0000248 |
BBB | 0.283 |
PPB | 0.938981 |
VDSS | 2.024 |
FU | 0.0686493 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.075 |
CYP2c19-inh | 0.287 |
CYP2c19-sub | 0.177 |
CYP2c9-inh | 0.881 |
CYP2c9-sub | 0.197 |
CYP2d6-inh | 0.067 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.889 |
CYP3a4-sub | 0.531 |
CL | 4.444 |
T12 | 0.08 |
hERG | 0.009 |
Ames | 0.027 |
ROA | 0.969 |
SkinSen | 0.031 |
Carcinogencity | 0.228 |
EI | 0.017 |
Respiratory | 0.898 |
NR-Aromatase | 0.494 |
Antiviral | Yes |
Prediction | 0.754719 |