Chemoinformaics analysis of Vernodalidimer A
Molecular Weight | 720.724 | nRot | 7 |
Heavy Atom Molecular Weight | 680.404 | nRig | 49 |
Exact Molecular Weight | 720.242 | nRing | 8 |
Solubility: LogS | -4.154 | nHRing | 6 |
Solubility: LogP | 1.432 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 38 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 101.36 |
nHD | 1 | BPOL | 58.3563 |
QED | 0.175 |
Synth | 7.811 |
Natural Product Likeliness | 2.08 |
NR-PPAR-gamma | 0.964 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.436 |
CACO-2 | -5.759 |
MDCK | 0.0000443 |
BBB | 0.152 |
PPB | 0.600596 |
VDSS | 1.238 |
FU | 0.246471 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.407 |
CYP2c19-inh | 0.195 |
CYP2c19-sub | 0.08 |
CYP2c9-inh | 0.737 |
CYP2c9-sub | 0.003 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.024 |
CYP3a4-inh | 0.95 |
CYP3a4-sub | 0.174 |
CL | 6.25 |
T12 | 0.08 |
hERG | 0.104 |
Ames | 0.853 |
ROA | 0.854 |
SkinSen | 0.839 |
Carcinogencity | 0.759 |
EI | 0.039 |
Respiratory | 0.937 |
NR-Aromatase | 0.828 |
Antiviral | Yes |
Prediction | 0.834129 |