Chemoinformaics analysis of (+)-Vestitol
Molecular Weight | 272.3 | nRot | 2 |
Heavy Atom Molecular Weight | 256.172 | nRig | 17 |
Exact Molecular Weight | 272.105 | nRing | 3 |
Solubility: LogS | -3.482 | nHRing | 1 |
Solubility: LogP | 3.347 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 40.5967 |
nHD | 2 | BPOL | 19.5233 |
QED | 0.882 |
Synth | 2.754 |
Natural Product Likeliness | 1.285 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.041 |
HIA | 0.005 |
CACO-2 | -4.749 |
MDCK | 0.000014 |
BBB | 0.071 |
PPB | 0.980934 |
VDSS | 0.865 |
FU | 0.0165323 |
CYP1A2-inh | 0.967 |
CYP1A2-sub | 0.957 |
CYP2c19-inh | 0.914 |
CYP2c19-sub | 0.406 |
CYP2c9-inh | 0.708 |
CYP2c9-sub | 0.958 |
CYP2d6-inh | 0.91 |
CYP2d6-sub | 0.943 |
CYP3a4-inh | 0.511 |
CYP3a4-sub | 0.606 |
CL | 14.155 |
T12 | 0.637 |
hERG | 0.071 |
Ames | 0.579 |
ROA | 0.137 |
SkinSen | 0.936 |
Carcinogencity | 0.707 |
EI | 0.912 |
Respiratory | 0.334 |
NR-Aromatase | 0.612 |
Antiviral | Yes |
Prediction | 0.685015 |