Chemoinformaics analysis of VILLOL
Molecular Weight | 442.42 | nRot | 3 |
Heavy Atom Molecular Weight | 420.244 | nRig | 27 |
Exact Molecular Weight | 442.126 | nRing | 5 |
Solubility: LogS | -3.838 | nHRing | 3 |
Solubility: LogP | 3.003 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 60.2974 |
nHD | 3 | BPOL | 31.6186 |
QED | 0.611 |
Synth | 4.43 |
Natural Product Likeliness | 2.18 |
NR-PPAR-gamma | 0.839 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.188 |
Pgp-sub | 0.14 |
HIA | 0.133 |
CACO-2 | -5.635 |
MDCK | 0.0000147 |
BBB | 0.075 |
PPB | 0.89424 |
VDSS | 0.831 |
FU | 0.0897345 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.782 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.866 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.686 |
CYP2d6-inh | 0.104 |
CYP2d6-sub | 0.572 |
CYP3a4-inh | 0.195 |
CYP3a4-sub | 0.747 |
CL | 5.94 |
T12 | 0.134 |
hERG | 0.019 |
Ames | 0.218 |
ROA | 0.781 |
SkinSen | 0.563 |
Carcinogencity | 0.139 |
EI | 0.053 |
Respiratory | 0.63 |
NR-Aromatase | 0.688 |
Antiviral | Yes |
Prediction | 0.89106 |