Chemoinformaics analysis of Bis-vds
Molecular Weight | 1626.11 | nRot | 19 |
Heavy Atom Molecular Weight | 1509.18 | nRig | 7 |
Exact Molecular Weight | 1624.81 | nRing | 18 |
Solubility: LogS | -3.218 | nHRing | 12 |
Solubility: LogP | 11.689 | No. of Aliphatic Rings | 12 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 4 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 232 | No. of Aliphatic Hetero Cycles | 10 |
No. of Heavy Atom | 116 | No. of Aromatic Carbocycles | 4 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 4 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 116 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 90 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 10 | No. of Arom Atom | 30 |
No. of Oxygen atom | 14 | No. of Arom Bond | 32 |
nHA | 22 | APOL | 255.676 |
nHD | 10 | BPOL | 141.788 |
QED | 0.052 |
Synth | 3.449 |
Natural Product Likeliness | 0.449 |
NR-PPAR-gamma | 0.98 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.007 |
HIA | 0.02 |
CACO-2 | -5.09 |
MDCK | 0.00000424 |
BBB | 0.002 |
PPB | 1.01921 |
VDSS | 5.192 |
FU | 0.00889959 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.133 |
CYP2c19-inh | 0.243 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.054 |
CYP2c9-sub | 0.997 |
CYP2d6-inh | 0.171 |
CYP2d6-sub | 0.014 |
CYP3a4-inh | 0.181 |
CYP3a4-sub | 0.015 |
CL | 4.726 |
T12 | 0.243 |
hERG | 0.012 |
Ames | 0.016 |
ROA | 0.089 |
SkinSen | 0.951 |
Carcinogencity | 0.035 |
EI | 0.833 |
Respiratory | 0.376 |
NR-Aromatase | 0.172 |
Antiviral | Yes |
Prediction | 0.833958 |