Chemoinformaics analysis of Deoxyvasicinone
Molecular Weight | 186.214 | nRot | 0 |
Heavy Atom Molecular Weight | 176.134 | nRig | 16 |
Exact Molecular Weight | 186.079 | nRing | 3 |
Solubility: LogS | -1.588 | nHRing | 2 |
Solubility: LogP | 1.135 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 10 |
No. of Oxygen atom | 1 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 28.0399 |
nHD | 0 | BPOL | 13.7501 |
QED | 0.622 |
Synth | 1.904 |
Natural Product Likeliness | -1.184 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.607 |
MDCK | 0.0000225 |
BBB | 0.973 |
PPB | 0.577393 |
VDSS | 1.111 |
FU | 0.261293 |
CYP1A2-inh | 0.97 |
CYP1A2-sub | 0.839 |
CYP2c19-inh | 0.29 |
CYP2c19-sub | 0.51 |
CYP2c9-inh | 0.153 |
CYP2c9-sub | 0.142 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.677 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.417 |
CL | 6.763 |
T12 | 0.673 |
hERG | 0.06 |
Ames | 0.439 |
ROA | 0.514 |
SkinSen | 0.558 |
Carcinogencity | 0.904 |
EI | 0.359 |
Respiratory | 0.539 |
NR-Aromatase | 0.033 |
Antiviral | No |
Prediction | 0.676715 |