Chemoinformaics analysis of 2,3-DEHYDROKIEVITOL
Molecular Weight | 370.357 | nRot | 4 |
Heavy Atom Molecular Weight | 352.213 | nRig | 19 |
Exact Molecular Weight | 370.105 | nRing | 3 |
Solubility: LogS | -3.483 | nHRing | 1 |
Solubility: LogP | 2.916 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 51.0163 |
nHD | 5 | BPOL | 20.6617 |
QED | 0.446 |
Synth | 3.036 |
Natural Product Likeliness | 2.198 |
NR-PPAR-gamma | 0.93 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.012 |
HIA | 0.021 |
CACO-2 | -5.05 |
MDCK | 0.00000475 |
BBB | 0.007 |
PPB | 0.9464 |
VDSS | 0.586 |
FU | 0.0537496 |
CYP1A2-inh | 0.906 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.137 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.747 |
CYP2c9-sub | 0.558 |
CYP2d6-inh | 0.682 |
CYP2d6-sub | 0.209 |
CYP3a4-inh | 0.291 |
CYP3a4-sub | 0.065 |
CL | 9.231 |
T12 | 0.94 |
hERG | 0.017 |
Ames | 0.539 |
ROA | 0.606 |
SkinSen | 0.888 |
Carcinogencity | 0.343 |
EI | 0.896 |
Respiratory | 0.144 |
NR-Aromatase | 0.834 |
Antiviral | Yes |
Prediction | 0.982702 |