Chemoinformaics analysis of Hydroxydevadarool
Molecular Weight | 947.122 | nRot | 11 |
Heavy Atom Molecular Weight | 868.498 | nRig | 44 |
Exact Molecular Weight | 946.514 | nRing | 8 |
Solubility: LogS | -2.372 | nHRing | 4 |
Solubility: LogP | -0.185 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 144 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 66 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 78 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 47 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 145.738 |
nHD | 10 | BPOL | 93.8741 |
QED | 0.116 |
Synth | 6.725 |
Natural Product Likeliness | 2.438 |
NR-PPAR-gamma | 0.067 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.113 |
Pgp-sub | 0.142 |
HIA | 0.987 |
CACO-2 | -6.092 |
MDCK | 0.000337419 |
BBB | 0.066 |
PPB | 0.266195 |
VDSS | 0.033 |
FU | 0.223596 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.109 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.142 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.033 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.105 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.096 |
CL | 0.239 |
T12 | 0.013 |
hERG | 0.082 |
Ames | 0.065 |
ROA | 0.993 |
SkinSen | 0.001 |
Carcinogencity | 0.045 |
EI | 0.001 |
Respiratory | 0.057 |
NR-Aromatase | 0.698 |
Antiviral | Yes |
Prediction | 0.834905 |