Chemoinformaics analysis of Veprisone
Molecular Weight | 486.561 | nRot | 3 |
Heavy Atom Molecular Weight | 452.289 | nRig | 30 |
Exact Molecular Weight | 486.225 | nRing | 6 |
Solubility: LogS | -4.756 | nHRing | 4 |
Solubility: LogP | 2.968 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 27 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 8 | No. of Arom Bond | 5 |
nHA | 8 | APOL | 74.177 |
nHD | 0 | BPOL | 45.393 |
QED | 0.47 |
Synth | 5.667 |
Natural Product Likeliness | 2.896 |
NR-PPAR-gamma | 0.661 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0 |
HIA | 0.02 |
CACO-2 | -5.233 |
MDCK | 0.0000494 |
BBB | 0.983 |
PPB | 0.785516 |
VDSS | 1.547 |
FU | 0.290842 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.508 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.857 |
CYP2c9-inh | 0.172 |
CYP2c9-sub | 0.027 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.237 |
CYP3a4-inh | 0.493 |
CYP3a4-sub | 0.722 |
CL | 14.177 |
T12 | 0.072 |
hERG | 0.002 |
Ames | 0.06 |
ROA | 0.982 |
SkinSen | 0.034 |
Carcinogencity | 0.266 |
EI | 0.165 |
Respiratory | 0.982 |
NR-Aromatase | 0.82 |
Antiviral | Yes |
Prediction | 0.827018 |