Chemoinformaics analysis of dehydranone
Molecular Weight | 168.148 | nRot | 1 |
Heavy Atom Molecular Weight | 160.084 | nRig | 8 |
Exact Molecular Weight | 168.042 | nRing | 1 |
Solubility: LogS | -1.143 | nHRing | 1 |
Solubility: LogP | 0.488 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 21.9023 |
nHD | 0 | BPOL | 12.3657 |
QED | 0.631 |
Synth | 2.431 |
Natural Product Likeliness | 0.521 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.062 |
HIA | 0.01 |
CACO-2 | -4.676 |
MDCK | 0.0000212 |
BBB | 0.049 |
PPB | 0.790795 |
VDSS | 0.778 |
FU | 0.301823 |
CYP1A2-inh | 0.883 |
CYP1A2-sub | 0.796 |
CYP2c19-inh | 0.188 |
CYP2c19-sub | 0.118 |
CYP2c9-inh | 0.099 |
CYP2c9-sub | 0.876 |
CYP2d6-inh | 0.05 |
CYP2d6-sub | 0.504 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.23 |
CL | 2.394 |
T12 | 0.624 |
hERG | 0.06 |
Ames | 0.026 |
ROA | 0.221 |
SkinSen | 0.442 |
Carcinogencity | 0.084 |
EI | 0.981 |
Respiratory | 0.737 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.908285 |