Chemoinformaics analysis of 3R-(-)-VESTITOL
Molecular Weight | 434.441 | nRot | 5 |
Heavy Atom Molecular Weight | 408.233 | nRig | 23 |
Exact Molecular Weight | 434.158 | nRing | 4 |
Solubility: LogS | -3.113 | nHRing | 2 |
Solubility: LogP | 1.254 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 61.2946 |
nHD | 5 | BPOL | 33.0274 |
QED | 0.45 |
Synth | 3.935 |
Natural Product Likeliness | 1.736 |
NR-PPAR-gamma | 0.034 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.266 |
HIA | 0.762 |
CACO-2 | -5.728 |
MDCK | 0.0000326 |
BBB | 0.37 |
PPB | 0.978804 |
VDSS | 0.556 |
FU | 0.0374984 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.298 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.739 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.795 |
CYP2d6-inh | 0.241 |
CYP2d6-sub | 0.902 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.19 |
CL | 9.514 |
T12 | 0.164 |
hERG | 0.044 |
Ames | 0.604 |
ROA | 0.11 |
SkinSen | 0.149 |
Carcinogencity | 0.931 |
EI | 0.012 |
Respiratory | 0.036 |
NR-Aromatase | 0.751 |
Antiviral | Yes |
Prediction | 0.616124 |