Chemoinformaics analysis of Virgatol
Molecular Weight | 308.33 | nRot | 6 |
Heavy Atom Molecular Weight | 288.17 | nRig | 12 |
Exact Molecular Weight | 308.126 | nRing | 2 |
Solubility: LogS | -2.797 | nHRing | 1 |
Solubility: LogP | 1.681 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | 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 | 10 |
No. of Oxygen atom | 6 | No. of Arom Bond | 11 |
nHA | 6 | APOL | 44.8679 |
nHD | 1 | BPOL | 27.8761 |
QED | 0.822 |
Synth | 3.059 |
Natural Product Likeliness | 1.213 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.152 |
Pgp-sub | 0.107 |
HIA | 0.012 |
CACO-2 | -4.721 |
MDCK | 0.0000243 |
BBB | 0.73 |
PPB | 0.648791 |
VDSS | 0.837 |
FU | 0.315385 |
CYP1A2-inh | 0.817 |
CYP1A2-sub | 0.852 |
CYP2c19-inh | 0.081 |
CYP2c19-sub | 0.785 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.675 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.871 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.582 |
CL | 9.637 |
T12 | 0.745 |
hERG | 0.135 |
Ames | 0.044 |
ROA | 0.044 |
SkinSen | 0.11 |
Carcinogencity | 0.405 |
EI | 0.017 |
Respiratory | 0.023 |
NR-Aromatase | 0.328 |
Antiviral | Yes |
Prediction | 0.829132 |