Chemoinformaics analysis of Vakhmadine
Molecular Weight | 360.474 | nRot | 0 |
Heavy Atom Molecular Weight | 330.234 | nRig | 26 |
Exact Molecular Weight | 360.217 | nRing | 9 |
Solubility: LogS | -1.288 | nHRing | 3 |
Solubility: LogP | -1.446 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 6 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 9 | No. Saturated Carbocycles | 6 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 21 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 59.3818 |
nHD | 4 | BPOL | 32.3762 |
QED | 0.368 |
Synth | 6.796 |
Natural Product Likeliness | 2.703 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.462 |
HIA | 0.981 |
CACO-2 | -5.803 |
MDCK | 0.0000144 |
BBB | 0.067 |
PPB | 0.26246 |
VDSS | 0.546 |
FU | 0.725339 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.581 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.721 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.158 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.078 |
CL | 1.284 |
T12 | 0.927 |
hERG | 0.025 |
Ames | 0.023 |
ROA | 0.982 |
SkinSen | 0.236 |
Carcinogencity | 0.691 |
EI | 0.048 |
Respiratory | 0.933 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.648814 |