Chemoinformaics analysis of 1-Homoisoacevaltrate
Molecular Weight | 494.537 | nRot | 10 |
Heavy Atom Molecular Weight | 460.265 | nRig | 17 |
Exact Molecular Weight | 494.215 | nRing | 3 |
Solubility: LogS | -3.533 | nHRing | 2 |
Solubility: LogP | 2.713 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 72.441 |
nHD | 0 | BPOL | 47.997 |
QED | 0.254 |
Synth | 5.404 |
Natural Product Likeliness | 2.438 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.731 |
MDCK | 0.0000831 |
BBB | 0.84 |
PPB | 0.469534 |
VDSS | 1.328 |
FU | 0.421879 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.037 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.12 |
CYP2c9-inh | 0.098 |
CYP2c9-sub | 0.024 |
CYP2d6-inh | 0.269 |
CYP2d6-sub | 0.057 |
CYP3a4-inh | 0.486 |
CYP3a4-sub | 0.347 |
CL | 4.172 |
T12 | 0.222 |
hERG | 0.189 |
Ames | 0.985 |
ROA | 0.638 |
SkinSen | 0.277 |
Carcinogencity | 0.926 |
EI | 0.009 |
Respiratory | 0.617 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.921079 |