Chemoinformaics analysis of Valechlorine
Molecular Weight | 458.935 | nRot | 9 |
Heavy Atom Molecular Weight | 427.687 | nRig | 13 |
Exact Molecular Weight | 458.171 | nRing | 2 |
Solubility: LogS | -3.833 | nHRing | 1 |
Solubility: LogP | 3.332 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 66.0066 |
nHD | 1 | BPOL | 41.1574 |
QED | 0.319 |
Synth | 4.729 |
Natural Product Likeliness | 2.249 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.788 |
Pgp-sub | 0 |
HIA | 0.02 |
CACO-2 | -4.6 |
MDCK | 0.0000328 |
BBB | 0.99 |
PPB | 0.582402 |
VDSS | 0.627 |
FU | 0.369309 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.046 |
CYP2c19-inh | 0.1 |
CYP2c19-sub | 0.126 |
CYP2c9-inh | 0.433 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.307 |
CYP2d6-sub | 0.045 |
CYP3a4-inh | 0.489 |
CYP3a4-sub | 0.275 |
CL | 7.258 |
T12 | 0.576 |
hERG | 0.065 |
Ames | 0.989 |
ROA | 0.447 |
SkinSen | 0.789 |
Carcinogencity | 0.959 |
EI | 0.012 |
Respiratory | 0.43 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.724922 |